Interactive interface processing system of drug molecule design tool

Abstract

The embodiment of the invention relates to an interactive interface processing system of a drug molecule design tool. The system comprises an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library, according to the method, a simple interactive interface can be provided for a user, a convenient operation mode which only needs several steps of mouse clicking / selecting and does not need text input is provided, the processing difficulty can be reduced, and the processing efficiency and the learning interest can be improved based on the method.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to an interactive interface processing system of a drug molecule design tool. Background Art

[0002] Drug molecule design is a complex and sophisticated process that requires researchers to frequently interact with various simulation and computational tools. For beginners and interdisciplinary researchers, it often takes a long time to become familiar with it.

[0003] To improve this situation, we provide an intuitive and easy-to-use visual design tool to help learners reduce the difficulty of tool operation, shorten the adaptation period, and improve learning interest. This visual design tool encapsulates a large number of complex simulation and calculation tasks at the bottom of the system, and assembles various molecular design / optimization tasks into several major categories of tasks according to task types, such as reference molecule generation tasks (i.e., processing tasks for generating ligand molecules for a protein pocket specified by a reference molecule in a de novo generation manner), non-reference molecule generation tasks (i.e., processing tasks for generating ligand molecules for a given protein pocket in a de novo generation manner), reference molecule optimization tasks (i.e., processing tasks for structural optimization of a part of a reference molecule), etc., and intuitively displays the molecular structures involved in the task through 2D / 3D display components; in this way, after the operator selects the task type, he only needs to set a few simple steps to start an automated molecular design / optimization task. The technical problem solved by the present invention is precisely the technical implementation solution for improving the processing part of the human-computer interaction interface (UI) of the tool. Summary of the invention

[0004] The purpose of the present invention is to provide an interactive interface processing system for a drug molecule design tool in view of the defects of the prior art. The system includes: an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library; wherein the interactive interface processing module is used to receive a user's service application, and to perform identity authentication according to the user database, and to construct an interactive interface according to the interactive data storage module when the authentication is passed, and to create a new task data list; the interactive interface processing module is also used to identify the user's operation instructions on the current interactive interface, and to execute the corresponding instruction processing flow according to the identification result, the interactive interface, the user database, the task data list and the drug molecule design tool library; the interactive interface processing module is also used to regularly refresh the task list of the current interactive interface according to the interactive data storage module; the user database is used to store user records; the interactive data storage module is used to store the task data list; the drug molecule design tool library includes three types of automatically processed task interfaces, namely: a reference molecule generation task interface, a reference molecule generation task interface and a reference molecule optimization task interface. The present invention can provide users with a simple interactive interface and a convenient operation method that only requires a few mouse clicks / selections and does not require text input. The UI processing part of the improved design tool is implemented based on the present invention, which can not only reduce the processing difficulty and improve the processing efficiency, but also reduce the difficulty of understanding and increase learning interest through intuitive 2D / 3D display methods.

[0005] To achieve the above-mentioned purpose, an embodiment of the present invention provides an interactive interface processing system for a drug molecule design tool, the system comprising: an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library;

[0006] The interactive interface processing module is connected to the user database, the interactive data storage module and the drug molecule design tool library respectively; the drug molecule design tool library is connected to the interactive data storage module;

[0007] The interactive interface processing module is used to receive a first service application input by a user; and perform user identity authentication according to the first service application and the user database to obtain a corresponding first verification result; and when the first verification result is verification passed, construct an interactive interface for the user according to the interactive data storage module and output the first interactive interface as the corresponding current interactive interface; and create a new task data list on the interactive data storage module as the current task data list; the first verification result includes verification failure and verification passed; the first service application includes a first user identifier, a first user password, a first task name and a first application time;

[0008] The interactive interface processing module is also used to identify the user's operation instruction on the current interactive interface to obtain a corresponding first operation instruction; and execute the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database, the current task data list and the drug molecule design tool library;

[0009] The interactive interface processing module is also used to regularly perform task list refresh processing on the current interactive interface according to the interactive data storage module;

[0010] The user database is used to store a plurality of first user records; the first user records include a first user identification field, a first user password field and a first user balance field;

[0011] The interactive data storage module is used to store multiple task data lists;

[0012] The drug molecule design tool library includes a reference molecule generation task interface, a non-reference molecule generation task interface and a reference molecule optimization task interface; the reference molecule generation task interface is used to perform a 3D molecular conformation generation process in a designated protein pocket based on a designated ligand molecule for a designated number of times according to the interface input data in a de novo molecule generation manner, and update the data of the interactive data storage module based on the processing result; the non-reference molecule generation task interface is used to perform a 3D molecular conformation generation process in a designated protein pocket for a designated number of times according to the interface input data in a de novo molecule generation manner, and update the data of the interactive data storage module based on the processing result; the reference molecule optimization task interface is used to perform a 3D molecular conformation optimization process on a designated optimization area of ​​a designated ligand molecule for a designated number of times according to the interface input data, and update the data of the interactive data storage module based on the processing result.

[0013] Preferably, the task data list includes a list identification parameter, a task name parameter, a task creator parameter, a task creation time parameter, a task status parameter, a generation mode parameter, a protein file parameter, a protein pocket parameter, a ligand file parameter, a generation number parameter, an optimization target selection mode parameter, an optimization atom set parameter, an optimization atom ratio parameter, a task cost parameter, and a generation / optimization molecule file set parameter;

[0014] The task status parameters include not executed, executing, and completed; the generation mode parameters include reference from scratch generation mode, non-reference from scratch generation mode, and reference optimization mode; the generation number parameter is the generation / optimization number corresponding to the current task;

[0015] The protein file parameter is a specified protein molecule file. In addition to conventional atomic properties, the atomic properties of each atom in the protein molecule file also carry a corresponding protein pocket identifier. If the protein pocket identifier is empty, it means that the current atom is not on any pocket surface. If it is not empty, it means that the current atom is on a pocket surface. The protein pocket parameter is composed of an atom identifier sequence corresponding to a specified protein pocket in the protein file parameter.

[0016] The ligand file parameter is a specified ligand molecule file; the optimization target selection mode parameter includes a manual mode and an automatic mode; the optimized atom set parameter is composed of some atom identifiers in the ligand file parameter; the optimized atom ratio parameter is the ratio of the total number of atom identifiers of the optimized atom set parameter to the total number of atom identifiers of the ligand file parameter;

[0017] The generated / optimized molecular file set parameter consists of one or more generated / optimized molecular files, the number of generated / optimized molecular files matches the generation number parameter, each generated / optimized molecular file corresponds to a generated / optimized molecular file identifier and a manual evaluation result, and the manual evaluation result includes a good review and a bad review.

[0018] Preferably, the first interactive interface consists of a molecular file upload area, a 3D conformation display area, a task list display area and a task configuration area;

[0019] The partition components of the molecular file upload area include a generation mode menu box, a protein example selection box, a protein file upload area, a ligand example selection box, a ligand file upload area and a first 2D image display area; the generation mode menu box is a drop-down menu box, and its menu options include a first generation mode option, a second generation mode option and a third generation mode option; the default menu option of the generation mode menu box is the first generation mode option; the protein example selection box or the ligand example selection box sets the corresponding selection attribute to true when selected, and sets the corresponding selection attribute to false when unselected; the protein file upload area or the ligand file upload area receives the protein molecule file or ligand molecule file dragged to the current area by the user by loading a file upload component that supports the file drag and drop function; the first 2D image display area performs a 2D topological image display operation on the specified molecule by loading a 2D molecule visualization component;

[0020] The 3D conformation display area performs 3D conformation display and editing operations on the specified molecule by loading a 3D molecule visualization editing component;

[0021] The task list display area displays brief information records of all task data lists of the current user by loading a table component; the record fields of the brief information record include a task name field, a task status field, a creator field and a creation time field;

[0022] The partition components of the task configuration area include a mode parameter setting area and a task execution button; the mode parameter setting area is composed of a generation count slider when the current menu option of the generation mode menu box is the first generation mode option, is composed of the generation count slider and the pocket selection menu box when the current menu option of the generation mode menu box is the second generation mode option, and is composed of the generation count slider, the target selection mode menu box and the manual / automatic mode customization area when the current menu option of the generation mode menu box is the third generation mode option; the generation count slider is an integer value slider with minimum and maximum values, which is used to set the corresponding generation count setting value based on the current slider position when the user stops sliding; the pocket selection menu box is a drop-down menu box, and its menu options are composed of one or more protein pocket identifiers when the pocket selection menu box is not empty; the target selection mode The target selection mode menu box is a drop-down menu box, and its menu options include a manual mode option and an automatic mode option; the default menu option of the target selection mode menu box is the manual mode option; the manual / automatic mode customization area is composed of a second 2D image display area and a selection result display area when the current menu option of the target selection mode menu box is the manual mode option, and is composed of an optimization ratio slide bar when the current menu option of the target selection mode menu box is the automatic mode option; the second 2D image display area performs 2D topological image display and editing operations on the specified molecule by loading a 2D molecule visualization editing component; the selection result display area displays the atomic identification sequence selected on the 2D topological image displayed in the second 2D image display area; the optimization ratio slide bar is a percentage slide bar with minimum and maximum percentages, which is used to set the corresponding optimization ratio setting value based on the current slider position when the user stops sliding;

[0023] The second interactive interface is an interactive interface obtained by covering the task list display area based on the task result display area on the first interactive interface; when the display content of the task result display area is not empty, it is composed of one or more generation / optimization molecule display units; each of the generation / optimization molecule display units is composed of a molecule file identification text box, a third 2D image display area and a function combination key; the molecule file identification text box is a text display box for displaying the file identification of the corresponding generation / optimization molecule file; the third 2D image display area displays a 2D topological map of the specified molecule by loading a 2D molecule visualization component; the function combination key includes a continue optimization key, a structure download key, a good review key and a bad review key.

[0024] Preferably, the first operation instruction includes a first instruction type and first instruction data;

[0025] The first instruction type includes generation mode setting instructions, protein example setting instructions, protein file upload instructions, ligand example setting instructions, ligand file upload instructions, generation number setting instructions, protein pocket setting instructions, target selection mode setting instructions, manual customization setting instructions, automatic customization setting instructions, task execution instructions, function key setting instructions and task list selection instructions;

[0026] When the first instruction type is a generation mode setting instruction, the data value of the corresponding first instruction data includes a first generation mode identifier, a second generation mode identifier and a third generation mode identifier;

[0027] When the first instruction type is a protein file upload instruction or a ligand file upload instruction, the corresponding first instruction data is a corresponding protein molecule file or a corresponding ligand molecule file; the atomic properties of each atom in the protein molecule file corresponding to the first instruction data have a corresponding protein pocket identifier in addition to conventional atomic properties, and if the protein pocket identifier is empty, it means that the current atom is not in any pocket surface, and if it is not empty, it means that the current atom is on a pocket surface;

[0028] When the first instruction type is a generation times setting instruction, the corresponding first instruction data is a corresponding generation times setting value;

[0029] When the first instruction type is a protein pocket setting instruction, the corresponding first instruction data is a corresponding protein pocket identifier;

[0030] When the first instruction type is a target selection mode setting instruction, the corresponding first instruction data value includes a manual selection flag and an automatic selection mode flag;

[0031] When the first instruction type is a manual custom setting instruction, the corresponding first instruction data is a corresponding atomic identification sequence;

[0032] When the first instruction type is an automatic custom setting instruction, the corresponding first instruction data is a corresponding optimization ratio setting value;

[0033] When the first instruction type is a function key setting instruction, the corresponding first instruction data includes a first function key type and a first molecule file identifier; the first function key type includes a continue optimization type, a structure download type, a good review type, and a bad review type;

[0034] When the first instruction type is a task list selection instruction, the corresponding first instruction data is a corresponding list identification setting value;

[0035] When the first instruction type is a protein example setting instruction, a ligand example setting instruction or a task execution instruction, the corresponding first instruction data is empty.

[0036] Preferably, the interactive interface processing module is specifically used to extract the corresponding first user identifier and the first user password from the first service application when the corresponding first verification result is obtained by performing user identity authentication according to the first service application and the user database; and use the record in the user database in which the first user identifier field and the first user password field fully match the first user identifier and the first user password as the corresponding current matching record; and identify whether the current matching record is empty, and if so, set the corresponding first verification result to verification passed; otherwise, set the corresponding first verification result to verification failed.

[0037] Preferably, the interactive interface processing module is specifically used to initialize the interactive interface based on a preset first interactive interface template to obtain the corresponding first interactive interface when constructing an interactive interface for the user according to the interactive data storage module and outputting the first interactive interface as the corresponding current interactive interface; and extract the task data list whose task creator parameters on the interactive data storage module match the first user identifier to form a corresponding first list set; and identify whether the first list set is an empty set; if the first list set is an empty set, output the initialized first interactive interface to the user as the corresponding current interactive interface; if the first list set is not an empty set, extract the task name parameter, the task status parameter, the task creator parameter and the task creation time parameter of each task data list of the first list set as the corresponding task name field, the task status field, the creator field and the creation time field to form a corresponding brief information record, and use all the obtained brief information records to update the display content of the task list display area of ​​the first interactive interface, and output the updated first interactive interface to the user as the corresponding current interactive interface.

[0038] Preferably, the interactive interface processing module is specifically used to create a new task data list on the interactive data storage module as the current task data list, and to create a new task data list with all parameters initialized to empty on the interactive data storage module as the corresponding current task data list; and to assign a unique list identifier to the new list as the corresponding current list identifier, and to set the list identifier parameters of the current task data list based on the current list identifier; and to set the task creator parameter, the task name parameter and the task creation time parameter of the current task data list based on the first user identifier, the first task name and the first application time; and to set the task status parameter of the current task data list to not executed.

[0039] Preferably, the interactive interface processing module is specifically used to monitor user operation events of each component on the current interactive interface when the corresponding first operation instruction is obtained by identifying the operation instruction of the user on the current interactive interface;

[0040] If the first, second or third generation mode option of the generation mode menu box is selected by the user, the corresponding first instruction type is set as a generation mode setting instruction, and the corresponding first instruction data is set as the corresponding first, second or third generation mode identifier; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0041] If the protein example selection box or the ligand example selection box is selected by the user, the corresponding first instruction type is set to the corresponding protein example setting instruction or ligand example setting instruction, and the corresponding first instruction data is set to be empty; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0042] If a file is dragged and sent into the protein file upload area by the user, it is identified whether the current file is a protein molecule file in PDB format; if not, a preset error file format prompt window is popped up; if so, the corresponding first instruction type is set as a protein file upload instruction, and the corresponding first instruction data is set as the protein molecule file received at that time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0043] If a file is dragged and dropped into the ligand file upload area by the user, it is identified whether the current file is a ligand molecule file in SDF format; if not, a preset error file format prompt window is popped up; if yes, the corresponding first instruction type is set as a ligand file upload instruction, and the corresponding first instruction data is set as the ligand molecule file received at that time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0044] If the active slider of the generation number slider bar is slid to a position by the user and stops, the integer value corresponding to the current slider position is used as the generation number setting value for this time; and the corresponding first instruction type is set as the generation number setting instruction, and the corresponding first instruction data is set as the generation number setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0045] If a protein pocket identifier on the drop-down menu of the pocket selection menu box is selected by the user, the corresponding first instruction type is set as a protein pocket setting instruction, and the corresponding first instruction data is set as the protein pocket identifier selected this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0046] If the manual mode option or the automatic mode option of the target selection mode menu box is selected by the user, the corresponding first instruction type is set as a target selection mode setting instruction, and the corresponding first instruction data is set as the corresponding manual selection identifier or the automatic selection mode identifier; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0047] If part or all of the 2D molecular topology map displayed in the second 2D map display area is selected by the user, the atomic identifiers of all atoms covered by the current selection box on the current 2D molecular topology map are extracted to form a corresponding current atomic identifier sequence; and the corresponding first instruction type is set to a manually customized setting instruction, and the corresponding first instruction data is set to the current atomic identifier sequence; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0048] If the active slider of the optimization ratio slider bar is slid to a position by the user and stops, the percentage value corresponding to the current slider position is used as the optimization ratio setting value for this time; and the corresponding first instruction type is set as the automatic customization setting instruction, and the corresponding first instruction data is set as the optimization ratio setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0049] If the task execution button is clicked by the user, the corresponding first instruction type is set to a task execution instruction, and the corresponding first instruction data is set to be empty; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0050] If any of the brief information records displayed in the task list display area that is not empty is clicked by the user, the list identification parameter corresponding to the currently selected brief information record is used as the list identification setting value for this time; and the corresponding first instruction type is set as the task list selection instruction, and the corresponding first instruction data is set as the list identification setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0051] If any key in the function combination keys of any of the generation / optimization molecule display units displayed in the task result display area is clicked by the user, the corresponding first function key type is set to the continue optimization type, structure download type, good review type or bad review type corresponding to the current key; and the generation / optimization molecule file identifier corresponding to the current display unit is used as the corresponding first molecule file identifier; and the corresponding first instruction type is set to a function key setting instruction, and the first function key type and the first molecule file identifier constitute the corresponding first instruction data; and the obtained first instruction type and the first instruction data constitute an identified first operation instruction.

[0052] Preferably, the interactive interface processing module is specifically used to identify the first instruction type when executing the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database, the current task data list and the drug molecule design tool library;

[0053] If the first instruction type is a generation mode setting instruction, the generation mode parameter of the current task data list is set to the reference from scratch generation mode, the non-reference from scratch generation mode or the reference optimization mode corresponding to the first, second or third generation mode identifier of the first instruction data; and when the generation mode parameter is set to the reference from scratch generation mode, only the generation number slide bar is configured in the mode parameter setting area of ​​the current interactive interface; and when the generation mode parameter is set to the non-reference from scratch generation mode, the pocket selection menu box and the generation number slide bar are configured in the mode parameter setting area; and when the generation mode parameter is set to the reference optimization mode, the target selection mode menu box, the manual / automatic mode customization area and the generation number slide bar are configured in the mode parameter setting area;

[0054] If the first instruction type is a protein example setting instruction, the protein file parameter of the current task data list is set to a protein molecule file in a preset PDB format; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area of ​​the current interactive interface;

[0055] If the first instruction type is a protein file upload instruction, the protein file parameter of the current task data list is set to the protein molecule file in the first instruction data; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area of ​​the current interactive interface;

[0056] If the first instruction type is a ligand example setting instruction, the ligand file parameter of the current task data list is set to a preset SDF format ligand molecule file; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area of ​​the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the current binding area of ​​the protein file parameter are extracted to form a corresponding current atomic identifier sequence, and the protein pocket parameter of the current task data list is set based on the current atomic identifier sequence;

[0057] If the first instruction type is a ligand file upload instruction, the ligand file parameter of the current task data list is set to the ligand molecule file in the first instruction data; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area of ​​the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the current binding area of ​​the protein file parameter are extracted to form a corresponding current atomic identifier sequence, and the protein pocket parameter of the current task data list is set based on the current atomic identifier sequence;

[0058] If the first instruction type is a generation number setting instruction, the generation number parameter of the current task data list is set based on the generation number setting value in the first instruction data;

[0059] If the first instruction type is a protein pocket setting instruction, the protein pocket identifier of the first instruction data is used as the corresponding current pocket identifier; all atom identifiers corresponding to the current pocket identifier in the protein file parameters are extracted to form a corresponding current atom identifier sequence, and the protein pocket parameters of the current task data list are set based on the current atom identifier sequence;

[0060] If the first instruction type is a target selection mode setting instruction, the optimization target selection mode parameter of the current task data list is set to a manual or automatic mode corresponding to the manual or automatic selection mode identifier of the first instruction data; and when the optimization target selection mode parameter is set to manual mode, the second 2D image display area and the selection result display area are configured in the manual / automatic mode customization area of ​​the current interactive interface, and the ligand molecule 2D topological map corresponding to the ligand file parameter is displayed in the second 2D image display area; and when the optimization target selection mode parameter is set to automatic mode, the optimization ratio sliding bar is configured in the manual / automatic mode customization area;

[0061] If the first instruction type is a manual custom setting instruction, the optimized atom set parameters of the current task data list are set based on the atom identification sequence in the first instruction data; and the display content of the selection result display area on the current interactive interface is reset based on the latest optimized atom set parameters;

[0062] If the first instruction type is an automatic customization setting instruction, the total number of atoms in the ligand file parameters of the current task data list is counted to obtain the corresponding first total number of atoms; and the product of the optimization ratio setting value of the first instruction data and the first total number of atoms is rounded to obtain the corresponding first integer N; and the atoms in the ligand file parameters are randomly sampled with the first integer N as the total sampling number to obtain N sampled atoms, and the atomic identifiers of the obtained N sampled atoms form a corresponding current atom identifier sequence; and the optimized atom ratio parameter and the optimized atom set parameter of the current task data list are set based on the optimization ratio setting value of the first instruction data and the current atom identifier sequence;

[0063] If the first instruction type is a task execution instruction, a task cost analysis is performed based on the current task data list to obtain a corresponding first task cost; and the task cost parameter of the current task data list is set based on the first task cost; and a task executable analysis is performed based on the first task cost and the user database to obtain a corresponding first analysis result; and when the first analysis result is executable, task interface input data preparation processing is performed based on the current task data list to obtain corresponding first task interface data; and a corresponding task interface is selected from the drug molecule design tool library as the corresponding first task interface; and the first task interface data is sent to the first task interface; and the task status parameter is set to being executed; and based on the task result display area, the task list display area on the current interactive interface is overwritten to obtain the corresponding second interactive interface as the latest current interactive interface; wherein, the first analysis result includes executable and non-executable;

[0064] If the first instruction type is a function key setting instruction, the corresponding first function key type and the first molecule file identifier are extracted from the first instruction data; and when the first function key type is a continue optimization type, a new task creation process is performed based on the first molecule file identifier and the current task data list; and when the first function key type is a structure download type, a generated / optimized molecule file corresponding to the first molecule file identifier is downloaded; and when the first function key type is a good or bad review type, a corresponding good or bad review setting is performed on the manual evaluation result of the generated / optimized molecule file corresponding to the first molecule file identifier in the current task data list;

[0065] If the first instruction type is a task list selection instruction, the task data list corresponding to the list identification setting value in the first instruction data on the interactive data storage module is used as the new current task data list; and task information loading processing is performed on the current interactive interface based on the current task data list.

[0066] Preferably, the interactive interface processing module is specifically used to extract the task data list whose task creator parameters match the first user identifier on the interactive data storage module at a preset first time frequency to form a corresponding second list set when the task list refresh processing of the current interactive interface is performed periodically according to the interactive data storage module; and identify whether the second list set is an empty set; if the second list set is an empty set, the display content of the task list display area of ​​the current interactive interface is cleared; if the second list set is not an empty set, the task name parameter, the task status parameter, the task creator parameter and the task creation time parameter of each task data list of the second list set are extracted as the corresponding task name field, the task status field, the creator field and the creation time field to form a corresponding brief information record, and the display content of the task list display area is refreshed by all the brief information records obtained this time.

[0067] The embodiment of the present invention provides an interactive interface processing system for a drug molecule design tool, comprising: an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library; wherein the interactive interface processing module is used to receive a user's service application, and to perform identity authentication according to the user database, and when the authentication is passed, to construct an interactive interface according to the interactive data storage module, and to create a new task data list; the interactive interface processing module is also used to identify the user's operation instructions on the current interactive interface, and to execute the corresponding instruction processing flow according to the identification results, the interactive interface, the user database, the task data list and the drug molecule design tool library; the interactive interface processing module is also used to regularly refresh the task list of the current interactive interface according to the interactive data storage module; the user database is used to store user records; the interactive data storage module is used to store the task data list; the drug molecule design tool library includes three types of automatically processed task interfaces, namely: a reference molecule generation task interface, a reference molecule generation task interface and a reference molecule optimization task interface. The embodiments of the present invention can provide users with a simple interactive interface and a convenient operation method that only requires a few mouse clicks / selections and does not require text input. The UI processing part of the aforementioned improved design tool is implemented based on the embodiments of the present invention, which not only reduces the processing difficulty and improves the processing efficiency, but also reduces the difficulty of understanding and improves learning interest through intuitive 2D / 3D display methods. BRIEF DESCRIPTION OF THE DRAWINGS

[0068] Figure 1 A module structure diagram of an interactive interface processing system of a drug molecule design tool provided by an embodiment of the present invention;

[0069] Figure 2 A schematic diagram of a first interactive interface provided by an embodiment of the present invention;

[0070] Figure 3 A schematic diagram of a second interactive interface provided by an embodiment of the present invention;

[0071] Figure 4 A schematic diagram of the correspondence between the interactive interface components, drug molecule design tool library and task data list parameters provided in an embodiment of the present invention. DETAILED DESCRIPTION

[0072] In order to make the purpose, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, rather than all the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0073] The embodiment of the present invention provides an interactive interface processing system for a drug molecule design tool, such as Figure 1 As shown in the module structure diagram of an interactive interface processing system of a drug molecule design tool provided in an embodiment of the present invention, the system mainly includes: an interactive interface processing module 11, a user database 12, an interactive data storage module 13 and a drug molecule design tool library 14; the interactive interface processing module 11 is connected to the user database 12, the interactive data storage module 13 and the drug molecule design tool library 14 respectively; the drug molecule design tool library 14 is connected to the interactive data storage module 13.

[0074] (I) Interaction interface processing module 11:

[0075] The interactive interface processing module 11 of the embodiment of the present invention is used to receive a first service application input by a user; and perform user identity authentication based on the first service application and the user database 12 to obtain a corresponding first verification result; and when the first verification result is verification passed, construct an interactive interface for the user according to the interactive data storage module 13 and output a first interactive interface 21A as the corresponding current interactive interface; and create a new task data list on the interactive data storage module 13 as the current task data list.

[0076] The first service application includes a first user ID, a first user password, a first task name and a first application time; and the first verification result includes verification failure and verification pass.

[0077] The interactive interface processing module 11 of the embodiment of the present invention is also used to identify the operation instructions of the user on the current interactive interface to obtain the corresponding first operation instructions; and execute the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database 12, the current task data list and the drug molecule design tool library 14. Here, the interactive interface processing module 11 is the core processing module of the embodiment of the present invention, and the module divides the human-computer interaction process into two categories for processing: 1) obtaining the input of the human-interface through the event response information of the interface component (controller), that is, the recognition process of the first operation instruction; 2) through the processing form of instruction distribution (dispatch), each first operation instruction is independently executed. This processing method can form a good modular structure. On the one hand, it can reduce the programming coupling degree and improve the development efficiency in the actual programming implementation, and on the other hand, it can also achieve the purpose of improving the operation efficiency and load balancing in the program operation.

[0078] The interactive interface processing module 11 of the embodiment of the present invention is also used to periodically refresh the task list of the current interactive interface according to the interactive data storage module 13 .

[0079] In a specific implementation of an embodiment of the present invention, the interactive interface processing module 11 is specifically used to extract the corresponding first user identifier and the first user password from the first service application when the corresponding first verification result is obtained by performing user identity authentication according to the first service application and the user database 12; and use the record in the user database 12 in which the first user identifier field and the first user password field fully match the first user identifier and the first user password as the corresponding current matching record; and identify whether the current matching record is empty, and if so, set the corresponding first verification result to verification passed, otherwise set the corresponding first verification result to verification failed.

[0080] In another specific implementation of the embodiment of the present invention, the interactive interface processing module 11 is specifically used to initialize the interactive interface based on the preset first interactive interface template to obtain the corresponding first interactive interface 21A when constructing an interactive interface for the user according to the interactive data storage module 13 and outputting the first interactive interface 21A as the corresponding current interactive interface; and extract the task data list whose task creator parameters on the interactive data storage module 13 match the first user identifier to form a corresponding first list set; and identify whether the first list set is an empty set; if the first list set is an empty set, the initialized first interactive interface 21A is output to the user as the corresponding current interactive interface; if the first list set is not an empty set, the task name parameters, task status parameters, task creator parameters and task creation time parameters of each task data list of the first list set are extracted as corresponding task name fields, task status fields, creator fields and creation time fields to form a corresponding brief information record, and the task list display area 213 of the first interactive interface 21A is updated with all the obtained brief information records, and the updated first interactive interface 21A is output to the user as the corresponding current interactive interface.

[0081] Here, the first interactive interface template of the embodiment of the present invention is a preset UI template, and the components on the template and the interface distribution positions of the components are as follows: Figure 2 This is a schematic diagram of a first interactive interface provided by an embodiment of the present invention.

[0082] Specifically, the first interactive interface 21A of the embodiment of the present invention is composed of a molecule file upload area 211, a 3D conformation display area 212, a task list display area 213 and a task configuration area 214;

[0083] 1) Molecular file upload area 211:

[0084] The partition components of the molecule file upload area 211 include a generation mode menu box 2111, a protein example selection box 2112, a protein file upload area 2113, a ligand example selection box 2114, a ligand file upload area 2115 and a first 2D image display area 2116;

[0085] The generation mode menu box 2111 is a drop-down menu box, and its menu options include a first generation mode option 21111, a second generation mode option 21112, and a third generation mode option 21113; the default menu option of the generation mode menu box 2111 is the first generation mode option 21111;

[0086] The protein example selection box 2112 or the ligand example selection box 2114 sets the corresponding selection attribute to true when selected and sets the corresponding selection attribute to false when unselected;

[0087] The protein file upload area 2113 or the ligand file upload area 2115 receives the protein molecule file or the ligand molecule file dragged by the user to the current area by loading a file upload component that supports the file dragging function;

[0088] The first 2D graph display area 2116 performs a 2D topological graph display operation on the specified molecule by loading a 2D molecule visualization component;

[0089] 2) 3D conformation display area 212:

[0090] The 3D conformation display area 212 performs 3D conformation display and editing operations on the specified molecule by loading a 3D molecule visualization editing component;

[0091] 3) Task list display area 213:

[0092] The task list display area 213 displays brief information records of all task data lists of the current user by loading a table component; the record fields of the brief information record here include the task name field, the task status field, the creator field and the creation time field;

[0093] 4) Task configuration area 214:

[0094] The partition components of the task configuration area 214 include a mode parameter setting area 2141 and a task execution button 2142;

[0095] The mode parameter setting area 2141 is composed of a generation number slide bar 21411 when the current menu option of the generation mode menu box 2111 is the first generation mode option 21111; is composed of a generation number slide bar 21411 and a pocket selection menu box 21412 when the current menu option of the generation mode menu box 2111 is the second generation mode option 21112; is composed of a generation number slide bar 21411, a target selection mode menu box 21413 and a manual / automatic mode customization area 21414 when the current menu option of the generation mode menu box 2111 is the third generation mode option 21113;

[0096] The generation count slider 21411 is an integer slider with minimum and maximum values, and is used to set the corresponding generation count setting value based on the current slider position when the user stops sliding;

[0097] The pocket selection menu box 21412 is a drop-down menu box. When the pocket selection menu box 21412 is not empty, its menu options consist of one or more protein pocket identifiers;

[0098] The target selection mode menu box 21413 is a drop-down menu box, and its menu options include a manual mode option 214131 and an automatic mode option 214132; the default menu option of the target selection mode menu box 21413 is the manual mode option 214131;

[0099] The manual / automatic mode customization area 21414 is composed of a second 2D image display area 214141 and a selection result display area 214142 when the current menu option of the target selection mode menu box 21413 is the manual mode option 214131, and is composed of an optimization ratio slide bar 214143 when the current menu option of the target selection mode menu box 21413 is the automatic mode option 214132;

[0100] The second 2D graph display area 214141 performs 2D topological graph display and editing operations on the specified molecule by loading a 2D molecule visualization editing component;

[0101] The result display area 214142 is selected to display the atomic identification sequence selected on the 2D topological map displayed in the second 2D map display area 214141;

[0102] The optimization ratio slider 214143 is a percentage slider with minimum and maximum percentages, which is used to set the corresponding optimization ratio setting value based on the current slider position when the user stops sliding.

[0103] like Figure 3 As shown in the schematic diagram of the second interactive interface provided by the embodiment of the present invention, the second interactive interface 21B is an interactive interface obtained by covering the task list display area 213 based on the task result display area 215 on the first interactive interface 21A;

[0104] When the display content of the task result display area 215 is not empty, it is composed of one or more generated / optimized molecule display units 2151; each generated / optimized molecule display unit 2151 is composed of a molecule file identification text box 21511, a third 2D image display area 21512 and a function combination key 21513;

[0105] The molecule file identification text box 21511 is a text display box, which is used to display the file identification of the corresponding generated / optimized molecule file;

[0106] The third 2D graph display area 21512 displays a 2D topological graph of a specified molecule by loading a 2D molecule visualization component;

[0107] The function combination key 21513 includes a continue optimization key 215131, a structure download key 215132, a good review key 215133 and a bad review key 215134.

[0108] It should be noted that Figure 2 , 3 The embodiment of the present invention provides a simple interactive interface for the user through the first interactive interface 21A and the second interactive interface 21B; in addition, since the first interactive interface 21A and the second interactive interface 21B do not include any components or interfaces for text / voice input, the embodiment of the present invention provides a convenient operation method that only requires a few mouse clicks / selections and does not require text input.

[0109] In another specific implementation method of an embodiment of the present invention, the interactive interface processing module 11 is specifically used to create a new task data list on the interactive data storage module 13 as the current task data list, and create a new task data list with all parameters initialized to empty on the interactive data storage module 13 as the corresponding current task data list; and assign a unique list identifier to the new list as the corresponding current list identifier, and set the list identifier parameters of the current task data list based on the current list identifier; and set the task creator parameters, task name parameters and task creation time parameters of the current task data list based on the first user identifier, the first task name and the first application time; and set the task status parameters of the current task data list to not executed.

[0110] The first operation instruction of the embodiment of the present invention is composed of a first instruction type and first instruction data; wherein:

[0111] 1) The first instruction type consists of 13 instruction types, namely: generation mode setting instruction, protein example setting instruction, protein file upload instruction, ligand example setting instruction, ligand file upload instruction, generation number setting instruction, protein pocket setting instruction, target selection mode setting instruction, manual customization setting instruction, automatic customization setting instruction, task execution instruction, function key setting instruction and task list selection instruction;

[0112] 2) The first instruction data and the first instruction type have the following corresponding relationship:

[0113] When the first instruction type is a generation mode setting instruction, the data value of the corresponding first instruction data includes a first generation mode identifier, a second generation mode identifier and a third generation mode identifier;

[0114] When the first instruction type is a protein file upload instruction or a ligand file upload instruction, the corresponding first instruction data is a corresponding protein molecule file or a corresponding ligand molecule file; here, the atomic properties of each atom in the protein molecule file corresponding to the first instruction data have a corresponding protein pocket identifier in addition to conventional atomic properties, and if the protein pocket identifier is empty, it means that the current atom is not in any pocket surface, and if it is not empty, it means that the current atom is on a pocket surface;

[0115] When the first instruction type is a generation count setting instruction, the corresponding first instruction data is a corresponding generation count setting value;

[0116] When the first instruction type is a protein pocket setting instruction, the corresponding first instruction data is a corresponding protein pocket identifier;

[0117] When the first instruction type is a target selection mode setting instruction, the corresponding first instruction data value includes a manual selection flag and an automatic selection mode flag;

[0118] When the first instruction type is a manual custom setting instruction, the corresponding first instruction data is a corresponding atomic identification sequence;

[0119] When the first instruction type is an automatic custom setting instruction, the corresponding first instruction data is a corresponding optimization ratio setting value;

[0120] When the first instruction type is a function key setting instruction, the corresponding first instruction data includes the first function key type and the first molecule file identifier; wherein the first function key type includes a continue optimization type, a structure download type, a good review type, and a bad review type;

[0121] When the first instruction type is a task list selection instruction, the corresponding first instruction data is a corresponding list identification setting value;

[0122] When the first instruction type is a protein example setting instruction, a ligand example setting instruction or a task execution instruction, the corresponding first instruction data is empty.

[0123] In another specific implementation of the embodiment of the present invention, the interactive interface processing module 11 is specifically configured to, when identifying an operation instruction of a user on the current interactive interface to obtain a corresponding first operation instruction:

[0124] Step A1, monitoring user operation events of each component on the current interactive interface;

[0125] Step A2, if the first, second or third generation mode option 21113 of the generation mode menu box 2111 is selected by the user, the corresponding first instruction type is set as a generation mode setting instruction, and the corresponding first instruction data is set as the corresponding first, second or third generation mode identifier; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0126] Step A3, if the protein example selection box 2112 or the ligand example selection box 2114 is selected by the user, the corresponding first instruction type is set to the corresponding protein example setting instruction or ligand example setting instruction, and the corresponding first instruction data is set to be empty; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0127] Step A4, if a file is dragged and sent into the protein file upload area 2113 by the user, whether the current file is a protein molecule file in the PDB format is identified; if not, a preset error file format prompt window pops up; if so, the corresponding first instruction type is set as a protein file upload instruction, and the corresponding first instruction data is set as the protein molecule file received at that time; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0128] Here, the error file format prompt window of the embodiment of the present invention is a preset text information pop-up window, which displays a preset text prompt message to inform the user that the input file format is incorrect;

[0129] Step A5, if a file is dragged and sent into the ligand file upload area 2115 by the user, identify whether the current file is a ligand molecule file in SDF format; if not, a preset error file format prompt window pops up; if so, set the corresponding first instruction type to be a ligand file upload instruction, and set the corresponding first instruction data to be the ligand molecule file received at that time; and form an identified first operation instruction with the obtained first instruction type and the first instruction data;

[0130] Step A6, if the active slider of the generation number slider bar 21411 is slid to a position and stops by the user, the integer value corresponding to the current slider position is used as the generation number setting value for this time; and the corresponding first instruction type is set as the generation number setting instruction, and the corresponding first instruction data is set as the generation number setting value for this time; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0131] Step A7, if a protein pocket identifier on the drop-down menu of the pocket selection menu box 21412 is selected by the user, the corresponding first instruction type is set to a protein pocket setting instruction, and the corresponding first instruction data is set to the protein pocket identifier selected this time; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0132] Step A8, if the manual mode option 214131 or the automatic mode option 214132 of the target selection mode menu box 21413 is selected by the user, the corresponding first instruction type is set as the target selection mode setting instruction, and the corresponding first instruction data is set as the corresponding manual selection mark or automatic selection mode mark; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0133] Step A9, if part or all of the 2D molecular topology map displayed in the second 2D map display area 214141 is selected by the user, the atomic identifiers of all atoms covered by the current selection box on the current 2D molecular topology map are extracted to form a corresponding current atomic identifier sequence; and the corresponding first instruction type is set to a manually customized setting instruction, and the corresponding first instruction data is set to the current atomic identifier sequence; and the obtained first instruction type and the first instruction data form an identified first operation instruction;

[0134] Step A10, if the active slider of the optimization ratio slider bar 214143 is slid to a position by the user and stops, the percentage value corresponding to the current slider position is used as the optimization ratio setting value for this time; and the corresponding first instruction type is set as the automatic customization setting instruction, and the corresponding first instruction data is set as the optimization ratio setting value for this time; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0135] Step A11, if the task execution button 2142 is clicked by the user, the corresponding first instruction type is set to the task execution instruction, and the corresponding first instruction data is set to be empty; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0136] Step A12, if any non-empty brief information record displayed in the task list display area 213 is clicked by the user, the list identification parameter corresponding to the currently selected brief information record is used as the current list identification setting value; and the corresponding first instruction type is set as the task list selection instruction, and the corresponding first instruction data is set as the current list identification setting value; and the obtained first instruction type and first instruction data form an identified first operation instruction;

[0137] Step A13, if any key in the function combination key 21513 of any generation / optimization molecule display unit 2151 displayed in the task result display area 215 is clicked by the user, the corresponding first function key type is set to the continue optimization type, structure download type, good review type or bad review type corresponding to the current key; and the generation / optimization molecule file identifier corresponding to the current display unit is used as the corresponding first molecule file identifier; and the corresponding first instruction type is set to the function key setting instruction, and the corresponding first instruction data is composed of the first function key type and the first molecule file identifier; and the obtained first instruction type and the first instruction data constitute an identified first operation instruction.

[0138] In another specific implementation of the embodiment of the present invention, the interactive interface processing module 11 is specifically used to execute the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database 12, the current task data list and the drug molecule design tool library 14:

[0139] Step B1, identifying the first instruction type;

[0140] Step B2, if the first instruction type is a generation mode setting instruction, the generation mode parameter of the current task data list is set to a reference from scratch generation mode, a non-reference from scratch generation mode or a reference optimization mode corresponding to the first, second or third generation mode identifier of the first instruction data; and when the generation mode parameter is set to a reference from scratch generation mode, only a generation count slider 21411 is configured in the mode parameter setting area 2141 of the current interactive interface; and when the generation mode parameter is set to a non-reference from scratch generation mode, a pocket selection menu box 21412 and a generation count slider 21411 are configured in the mode parameter setting area 2141; and when the generation mode parameter is set to a reference optimization mode, a target selection mode menu box 21413, a manual / automatic mode customization area 21414 and a generation count slider 21411 are configured in the mode parameter setting area 2141;

[0141] Step B3, if the first instruction type is a protein example setting instruction, the protein file parameter of the current task data list is set to a preset protein molecule file in PDB format; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area 212 of the current interactive interface;

[0142] Step B4, if the first instruction type is a protein file upload instruction, the protein file parameter of the current task data list is set to the protein molecule file in the first instruction data; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area 212 of the current interactive interface;

[0143] Step B5, if the first instruction type is a ligand example setting instruction, the ligand file parameter of the current task data list is set to a preset SDF format ligand molecule file; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area 2116 of the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the protein file parameter in the current binding area are extracted to form the corresponding current atomic identifier sequence, and the protein pocket parameters of the current task data list are set based on the current atomic identifier sequence;

[0144] Step B6, if the first instruction type is a ligand file upload instruction, the ligand file parameter of the current task data list is set to the ligand molecule file in the first instruction data; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area 2116 of the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the protein file parameter in the current binding area are extracted to form the corresponding current atomic identifier sequence, and the protein pocket parameters of the current task data list are set based on the current atomic identifier sequence;

[0145] Step B7, if the first instruction type is a generation number setting instruction, then the generation number parameter of the current task data list is set based on the generation number setting value in the first instruction data;

[0146] Step B8, if the first instruction type is a protein pocket setting instruction, the protein pocket identifier of the first instruction data is used as the corresponding current pocket identifier; all atom identifiers corresponding to the current pocket identifier in the protein file parameters are extracted to form a corresponding current atom identifier sequence, and the protein pocket parameters of the current task data list are set based on the current atom identifier sequence;

[0147] Step B9, if the first instruction type is a target selection mode setting instruction, then the optimization target selection mode parameter of the current task data list is set to the manual or automatic mode corresponding to the manual or automatic selection mode identifier of the first instruction data; and when the optimization target selection mode parameter is set to the manual mode, a second 2D image display area 214141 and a selection result display area 214142 are configured in the manual / automatic mode customization area 21414 of the current interactive interface, and the ligand molecule 2D topology map corresponding to the ligand file parameters is displayed in the second 2D image display area 214141; and when the optimization target selection mode parameter is set to the automatic mode, an optimization ratio slider 214143 is configured in the manual / automatic mode customization area 21414;

[0148] Step B10, if the first instruction type is a manual custom setting instruction, then the optimized atomic set parameters of the current task data list are set based on the atomic identification sequence in the first instruction data; and the display content of the selection result display area 214142 on the current interactive interface is reset based on the latest optimized atomic set parameters;

[0149] Step B11, if the first instruction type is an automatic customization setting instruction, the total number of atoms in the ligand file parameters of the current task data list is counted to obtain the corresponding first total number of atoms; and the product of the optimization ratio setting value of the first instruction data and the first total number of atoms is rounded to obtain the corresponding first integer N; and the atoms in the ligand file parameters are randomly sampled with the first integer N as the total number of samplings to obtain N sampled atoms, and the corresponding current atom identification sequence is composed of the atomic identifications of the obtained N sampled atoms; and the optimized atom ratio parameters and optimized atom set parameters of the current task data list are set based on the optimization ratio setting value of the first instruction data and the current atom identification sequence;

[0150] Step B12, if the first instruction type is a task execution instruction, then based on the current task data list, a task cost analysis is performed to obtain a corresponding first task cost; and based on the first task cost, the task cost parameter of the current task data list is set; and based on the first task cost and the user database 12, a task executable analysis is performed to obtain a corresponding first analysis result; and when the first analysis result is executable, task interface input data preparation processing is performed based on the current task data list to obtain corresponding first task interface data; and a corresponding task interface is selected from the drug molecule design tool library 14 as the corresponding first task interface; and the first task interface data is sent to the first task interface; and the task status parameter is set to being executed; and based on the task result display area 215, the task list display area 213 on the current interactive interface is overwritten to obtain the corresponding second interactive interface 21B as the latest current interactive interface;

[0151] The first analysis result includes executable and unexecutable;

[0152] Performing task cost analysis based on the current task data list to obtain the corresponding first task cost, specifically: identifying the generation mode parameters; if the generation mode parameters are a reference de novo generation mode, then the generation mode parameters, generation times parameters, protein file parameters and ligand file parameters constitute the parameter group to be evaluated; if the generation mode parameters are a reference-free de novo generation mode, then the generation mode parameters, generation times parameters and protein file parameters constitute the parameter group to be evaluated; if the generation mode parameters are a reference optimization mode, then the generation mode parameters, generation times parameters, ligand file parameters and optimized atom set parameters constitute the parameter group to be evaluated; and based on a preset cost evaluation rule, the total amount of computing power resources is evaluated according to the parameter group to be evaluated, and the corresponding task processing cost is calculated as the corresponding first task cost based on the evaluation result and the unit price of computing power resource usage; here, the cost evaluation rule is a preset evaluation model or algorithm for predicting the usage of computing power resources; the unit of the first task cost is the same as the unit of the user balance, for example, if the unit of the user balance is points, then the unit of the first task cost is also points;

[0153] A task executable analysis is performed based on the first task cost and the user database 12 to obtain a corresponding first analysis result, specifically: the first user record corresponding to the first user identifier in the user database 12 is taken as the corresponding current record; and the first user balance field of the current record is extracted as the corresponding current available balance; and whether the first task cost is greater than the current available balance is identified; if so, the corresponding first analysis result is set as executable, and the first user balance field of the current record is reset based on the difference between the current available balance and the first task cost; if not, the corresponding first analysis result is set as non-executable; it should be noted that, if free service is to be provided to a certain user, the first user balance field of the first user record corresponding to the user in the user database 12 can be always set to a maximum value, and the balance of the user will not be deducted each time the user uses the tool;

[0154] Based on the current task data list, task interface input data preparation processing is performed to obtain corresponding first task interface data, specifically: generation mode parameters are identified; if the generation mode parameters are a de novo generation mode with reference, the corresponding first task interface data is composed of a list identification parameter, a generation number parameter, a protein file parameter, a protein pocket parameter, and a ligand file parameter; if the generation mode parameters are a de novo generation mode without reference, the corresponding first task interface data is composed of a list identification parameter, a generation number parameter, a protein file parameter, and a protein pocket parameter; if the generation mode parameters are a reference optimization mode, the corresponding first task interface data is composed of a list identification parameter, a generation number parameter, a ligand file parameter, and an optimized atom set parameter;

[0155] Selecting a corresponding task interface from the drug molecule design tool library 14 as the corresponding first task interface, specifically: identifying the generation mode parameter; if the generation mode parameter is a reference de novo generation mode, using the reference molecule generation task interface 141 as the corresponding first task interface; if the generation mode parameter is a non-reference de novo generation mode, using the non-reference molecule generation task interface 142 as the corresponding first task interface; if the generation mode parameter is a reference optimization mode, using the reference molecule optimization task interface 143 as the corresponding first task interface;

[0156] Step B13, if the first instruction type is a function key setting instruction, extract the corresponding first function key type and first molecule file identifier from the first instruction data; and when the first function key type is a continue optimization type, perform a new task creation process based on the first molecule file identifier and the current task data list; and when the first function key type is a structure download type, perform a download process on the generated / optimized molecule file corresponding to the first molecule file identifier; and when the first function key type is a good or bad review type, perform a corresponding good or bad review setting on the manual evaluation result of the generated / optimized molecule file corresponding to the first molecule file identifier in the current task data list;

[0157] Step B14, if the first instruction type is a task list selection instruction, the task data list corresponding to the list identification setting value in the first instruction data on the interactive data storage module 13 is used as the new current task data list; and task information loading processing is performed on the current interactive interface based on the current task data list.

[0158] In another specific implementation of the embodiment of the present invention, the interactive interface processing module 11 is specifically used to extract the task data list whose task creator parameters match the first user identifier on the interactive data storage module 13 according to the preset first time frequency when periodically refreshing the task list of the current interactive interface according to the interactive data storage module 13 to form a corresponding second list set; and identify whether the second list set is an empty set; if the second list set is an empty set, the display content of the task list display area 213 of the current interactive interface is cleared; if the second list set is not an empty set, the task name parameter, task status parameter, task creator parameter and task creation time parameter of each task data list of the second list set are extracted as the corresponding task name field, task status field, creator field and creation time field to form a corresponding brief information record, and the display content of the task list display area 213 is refreshed by all the brief information records obtained this time. Among them, the first time frequency is a preset time frequency parameter.

[0159] (ii) User database 12:

[0160] The user database 12 of the embodiment of the present invention is used to store a plurality of first user records.

[0161] Among them, each first user record corresponds to a tool user; the first user record includes a first user identification field, a first user password field and a first user balance field; the first user identification field is the unique identity identification of the current user; the first user password field is the identity authentication password of the current user; the first user balance field is the point balance on the user's tool account that can be used for task processing, and the point balance can be customized based on actual application needs during actual application.

[0162] (III) Interactive data storage module 13:

[0163] The interactive data storage module 13 of the embodiment of the present invention is used to store multiple task data lists.

[0164] Here, each task data list corresponds to an independently executed molecular generation / optimization task. The task data list includes a list identification parameter, a task name parameter, a task creator parameter, a task creation time parameter, a task status parameter, a generation mode parameter, a protein file parameter, a protein pocket parameter, a ligand file parameter, a generation number parameter, an optimization target selection mode parameter, an optimization atom set parameter, an optimization atom ratio parameter, a task cost parameter, and a generation / optimization molecular file set parameter.

[0165] in:

[0166] 1) The list identification parameter is the unique identification information corresponding to the current task list;

[0167] 2) The task name parameter is the name information of the current task;

[0168] 3) The task creator parameter is the user identity information that created the current task;

[0169] 4) The task creation time parameter is the time information for creating the current task;

[0170] 5) Task status parameters include not executed, executing, and completed;

[0171] 6) Generation mode parameters include reference de novo generation mode, non-reference de novo generation mode and reference optimization mode;

[0172] 7) The protein file parameter is a specified protein molecule file. In addition to the conventional atomic properties, the atomic properties of each atom in the protein molecule file also carry a corresponding protein pocket identifier. If the protein pocket identifier is empty, it means that the current atom is not on any pocket surface. If it is not empty, it means that the current atom is on a pocket surface.

[0173] 8) The protein pocket parameter consists of the atom identifier sequence corresponding to a specified protein pocket in the protein file parameter;

[0174] 9) The ligand file parameter is a specified ligand molecule file;

[0175] 10) The number of generation parameters is the number of generation / optimization times corresponding to the current task;

[0176] 11) Optimize the target selection mode parameters including manual mode and automatic mode;

[0177] 12) The optimized atom set parameters consist of some atom identifiers in the ligand file parameters;

[0178] 13) The optimized atomic ratio parameter is the ratio of the total number of atomic identifications of the optimized atomic set parameters to the total number of atomic identifications of the ligand file parameters;

[0179] 14) The task cost parameter is the number of points required for the current task;

[0180] 15) The generated / optimized molecular file set parameter consists of one or more generated / optimized molecular files. The number of generated / optimized molecular files matches the generation number parameter. Each generated / optimized molecular file corresponds to a generated / optimized molecular file identifier and a manual evaluation result. The manual evaluation result includes a good review and a bad review.

[0181] Here, 13 of the 15 parameters (Nos. 1-13) are related to the operation results of the interactive interface component, and the interactive interface processing module 11 sets or calls these 13 parameters by collecting the human-computer interaction results of the interactive interface component; in addition, 2 of the 15 parameters (Nos. 5 and 15) are related to the automatic execution process of the drug molecule design tool library 14. Each task interface of the drug molecule design tool library 14 will save the interface output file to the generation / optimization molecule file set parameter, and set the task status parameter to completed at the end of the task execution. This correspondence can be referred to Figure 4 The corresponding relationship diagram of the interactive interface components, drug molecule design tool library and task data list parameters provided in the embodiment of the present invention is understood.

[0182] (IV) Drug molecule design tool library 14:

[0183] The drug molecule design tool library 14 includes a reference molecule generation task interface 141 , a non-reference molecule generation task interface 142 , and a reference molecule optimization task interface 143 .

[0184] The reference molecule generation task interface 141 is used to perform a 3D molecular conformation generation process based on a specified ligand molecule in a specified protein pocket for a specified number of times according to the interface input data in a de novo molecule generation manner and update the interactive data storage module 13 based on the processing results.

[0185] Here, the reference molecule generation task interface 141 receives the first task interface data consisting of a list identification parameter, a generation number parameter, a protein file parameter, a protein pocket parameter and a ligand file parameter, wherein the protein file parameter + protein pocket parameter can confirm the specified protein pocket, the ligand file parameter can confirm the specified ligand molecule, the generation number parameter can confirm the specified number of times, and the list identification parameter can confirm the data write object of the interactive data storage module 13; during the task processing process, the reference molecule generation task interface 141 will store each generated molecule file in the generation / optimization molecule file set parameter in the task data list corresponding to the list identification parameter, and when the last generated molecule file is stored, the task status parameter on the task data list is set to completed.

[0186] The reference-free molecule generation task interface 142 is used to perform a specified number of 3D molecular conformation generation processes in a specified protein pocket according to the interface input data in a de novo molecule generation manner and update the interactive data storage module 13 based on the processing results.

[0187] Here, the reference-free molecule generation task interface 142 receives the first task interface data consisting of a list identification parameter, a generation number parameter, a protein file parameter and a protein pocket parameter, wherein the protein file parameter + protein pocket parameter can confirm the specified protein pocket, the generation number parameter can confirm the specified number of times, and the list identification parameter can confirm the data writing object of the interactive data storage module 13; during the task processing process, the reference-free molecule generation task interface 142 will store each generated molecule file in the generation / optimization molecule file set parameter in the task data list corresponding to the list identification parameter, and when the last generated molecule file is stored, the task status parameter on the task data list is set to completed.

[0188] The reference molecular optimization task interface 143 is used to perform 3D molecular conformation optimization processing on a specified optimization region of a specified ligand molecule for a specified number of times according to interface input data and to update data in the interactive data storage module 13 based on the processing results.

[0189] Here, the reference molecule optimization task interface 143 receives the first task interface data consisting of a list identification parameter, a generation number parameter, a ligand file parameter and an optimized atom set parameter, wherein the atom set in the ligand file parameter that is not selected into the optimized atom set parameter can confirm the fixed atom part of the specified ligand molecule, the optimized atom set parameter can confirm the total number and spatial position of the atoms to be optimized, the generation number parameter can confirm the specified number of times, and the list identification parameter can confirm the data writing object of the interactive data storage module 13; during the task processing process, the reference molecule optimization task interface 143 will store each optimized molecule file generated in the generation / optimized molecule file set parameter in the task data list corresponding to the list identification parameter, and set the task status parameter on the task data list to completed when the last optimized molecule file is stored.

[0190] It should be noted that it should be understood that the division of the various modules of the above system is only a division of logical functions. In actual implementation, they can be fully or partially integrated into one physical entity, or they can be physically separated. And these modules can all be implemented in the form of software called by processing elements; they can also be all implemented in the form of hardware; some modules can also be implemented in the form of software called by processing elements, and some modules can be implemented in the form of hardware. For example, the interactive interface processing module can be a separately established processing element, or it can be integrated in a chip of the above-mentioned device. In addition, it can also be stored in the memory of the above-mentioned device in the form of program code, and called by a processing element of the above-mentioned system to perform the functions of the above-mentioned determined module. The implementation of other modules is similar. In addition, these modules can be fully or partially integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. In the implementation process, each method step of the aforementioned method or each module processing step of the aforementioned system can be completed by an integrated logic circuit of hardware in the processor element or instructions in the form of software.

[0191] For example, the modules of the above system may be one or more integrated circuits configured to implement the aforementioned method, such as one or more specific integrated circuits (ASIC), or one or more digital signal processors (DSP), or one or more field programmable gate arrays (FPGA), etc. For another example, when a module of the above system is implemented in the form of a processing element scheduling program code, the processing element may be a general-purpose processor, such as a central processing unit (CPU) or other processor that can call program code. For another example, these modules may be integrated together and implemented in the form of a system-on-a-chip (SOC).

[0192] In the above embodiments, all or part of the embodiments may be implemented by software, hardware, firmware or any combination thereof. When implemented by software, all or part of the embodiments may be implemented in the form of a computer program product. The computer program product includes one or more computer instructions. When the computer program instructions are loaded and executed on a computer, all or part of the processes or functions described in the above method embodiments are generated. The above computer may be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The above-mentioned computer instructions can be stored in a computer-readable storage medium, or transmitted from one computer-readable storage medium to another computer-readable storage medium. For example, the above-mentioned computer instructions can be transmitted from one website, computer, server or data center to another website, computer, server or data center through wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, Bluetooth, microwave, etc.) methods. The above-mentioned computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or data center that includes one or more available media integrated. The above-mentioned available medium can be a magnetic medium (such as a floppy disk, a hard disk, a tape), an optical medium (such as a DVD), or a semiconductor medium (such as a solid state drive (SSD)), etc.

[0193] The embodiment of the present invention provides an interactive interface processing system for a drug molecule design tool, comprising: an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library; wherein the interactive interface processing module is used to receive a user's service application, and to perform identity authentication according to the user database, and when the authentication is passed, to construct an interactive interface according to the interactive data storage module, and to create a new task data list; the interactive interface processing module is also used to identify the user's operation instructions on the current interactive interface, and to execute the corresponding instruction processing flow according to the identification results, the interactive interface, the user database, the task data list and the drug molecule design tool library; the interactive interface processing module is also used to regularly refresh the task list of the current interactive interface according to the interactive data storage module; the user database is used to store user records; the interactive data storage module is used to store the task data list; the drug molecule design tool library includes three types of automatically processed task interfaces, namely: a reference molecule generation task interface, a reference molecule generation task interface and a reference molecule optimization task interface. The embodiments of the present invention can provide users with a simple interactive interface and a convenient operation method that only requires a few mouse clicks / selections and does not require text input. The UI processing part of the aforementioned improved design tool is implemented based on the embodiments of the present invention, which not only reduces the processing difficulty and improves the processing efficiency, but also reduces the difficulty of understanding and improves learning interest through intuitive 2D / 3D display methods.

[0194] The professionals should further realize that the units and algorithm steps of each example described in conjunction with the embodiments disclosed herein can be implemented by electronic hardware, computer software, or a combination of the two. In order to clearly illustrate the interchangeability of hardware and software, the composition and steps of each example have been generally described in the above description according to the function. Whether these functions are performed in hardware or software depends on the specific application and design constraints of the technical solution. Professionals and technicians can use different methods to implement the described functions for each specific application, but such implementation should not be considered to be beyond the scope of the present invention.

[0195] The steps of the method or algorithm described in conjunction with the embodiments disclosed herein may be implemented using hardware, a software module executed by a processor, or a combination of the two. The software module may be placed in a random access memory (RAM), a memory, a read-only memory (ROM), an electrically programmable ROM, an electrically erasable programmable ROM, a register, a hard disk, a removable disk, a CD-ROM, or any other form of storage medium known in the art.

[0196] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. An interactive interface processing system for a drug molecule design tool, characterized in that: The system comprises: an interactive interface processing module, a user database, an interactive data storage module and a drug molecule design tool library; The interactive interface processing module is connected to the user database, the interactive data storage module and the drug molecule design tool library respectively; the drug molecule design tool library is connected to the interactive data storage module; The interactive interface processing module is used to receive a first service application input by a user; and perform user identity authentication according to the first service application and the user database to obtain a corresponding first verification result; and when the first verification result is verification passed, construct an interactive interface for the user according to the interactive data storage module and output the first interactive interface as the corresponding current interactive interface; and create a new task data list on the interactive data storage module as the current task data list; the first verification result includes verification failure and verification passed; the first service application includes a first user identifier, a first user password, a first task name and a first application time; The interactive interface processing module is also used to identify the user's operation instruction on the current interactive interface to obtain a corresponding first operation instruction; and execute the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database, the current task data list and the drug molecule design tool library; The interactive interface processing module is also used to regularly perform task list refresh processing on the current interactive interface according to the interactive data storage module; The user database is used to store a plurality of first user records; the first user records include a first user identification field, a first user password field and a first user balance field; The interactive data storage module is used to store multiple task data lists; The drug molecule design tool library includes a reference molecule generation task interface, a non-reference molecule generation task interface and a reference molecule optimization task interface; the reference molecule generation task interface is used to perform a 3D molecular conformation generation process in a designated protein pocket based on a designated ligand molecule for a designated number of times according to the interface input data in a de novo molecule generation manner, and update the data of the interactive data storage module based on the processing result; the non-reference molecule generation task interface is used to perform a 3D molecular conformation generation process in a designated protein pocket for a designated number of times according to the interface input data in a de novo molecule generation manner, and update the data of the interactive data storage module based on the processing result; the reference molecule optimization task interface is used to perform a 3D molecular conformation optimization process on a designated optimization area of ​​a designated ligand molecule for a designated number of times according to the interface input data, and update the data of the interactive data storage module based on the processing result.

2. The interactive interface processing system of the drug molecule design tool according to claim 1, characterized in that: The task data list includes a list identification parameter, a task name parameter, a task creator parameter, a task creation time parameter, a task status parameter, a generation mode parameter, a protein file parameter, a protein pocket parameter, a ligand file parameter, a generation number parameter, an optimization target selection mode parameter, an optimization atom set parameter, an optimization atom ratio parameter, a task cost parameter, and a generation / optimization molecule file set parameter; The task status parameters include not executed, executing, and completed; the generation mode parameters include reference from scratch generation mode, non-reference from scratch generation mode, and reference optimization mode; the generation number parameter is the generation / optimization number corresponding to the current task; The protein file parameter is a specified protein molecule file. In addition to conventional atomic properties, the atomic properties of each atom in the protein molecule file also carry a corresponding protein pocket identifier. If the protein pocket identifier is empty, it means that the current atom is not on any pocket surface. If it is not empty, it means that the current atom is on a pocket surface. The protein pocket parameter is composed of an atom identifier sequence corresponding to a specified protein pocket in the protein file parameter. The ligand file parameter is a specified ligand molecule file; the optimization target selection mode parameter includes a manual mode and an automatic mode; the optimized atom set parameter is composed of some atom identifiers in the ligand file parameter; the optimized atom ratio parameter is the ratio of the total number of atom identifiers of the optimized atom set parameter to the total number of atom identifiers of the ligand file parameter; The generated / optimized molecular file set parameter consists of one or more generated / optimized molecular files, the number of generated / optimized molecular files matches the generation number parameter, each generated / optimized molecular file corresponds to a generated / optimized molecular file identifier and a manual evaluation result, and the manual evaluation result includes a good review and a bad review.

3. The interactive interface processing system of the drug molecule design tool according to claim 2, characterized in that: The first interactive interface consists of a molecular file upload area, a 3D conformation display area, a task list display area, and a task configuration area; The partition components of the molecular file upload area include a generation mode menu box, a protein example selection box, a protein file upload area, a ligand example selection box, a ligand file upload area and a first 2D image display area; the generation mode menu box is a drop-down menu box, and its menu options include a first generation mode option, a second generation mode option and a third generation mode option; The default menu option of the generation mode menu box is the first generation mode option; the protein example selection box or the ligand example selection box sets the corresponding selection attribute to true when selected, and sets the corresponding selection attribute to false when unselected; the protein file upload area or the ligand file upload area receives the protein molecule file or ligand molecule file dragged to the current area by the user by loading a file upload component that supports the file drag and drop function; the first 2D map display area performs a 2D topology map display operation on the specified molecule by loading a 2D molecule visualization component; The 3D conformation display area performs 3D conformation display and editing operations on the specified molecule by loading a 3D molecule visualization editing component; The task list display area displays brief information records of all task data lists of the current user by loading a table component; the record fields of the brief information record include a task name field, a task status field, a creator field and a creation time field; The partition components of the task configuration area include a mode parameter setting area and a task execution button; the mode parameter setting area is composed of a generation count slider when the current menu option of the generation mode menu box is the first generation mode option, is composed of the generation count slider and the pocket selection menu box when the current menu option of the generation mode menu box is the second generation mode option, and is composed of the generation count slider, the target selection mode menu box and the manual / automatic mode customization area when the current menu option of the generation mode menu box is the third generation mode option; the generation count slider is an integer value slider with minimum and maximum values, which is used to set the corresponding generation count setting value based on the current slider position when the user stops sliding; the pocket selection menu box is a drop-down menu box, and its menu options are composed of one or more protein pocket identifiers when the pocket selection menu box is not empty; the target selection mode The target selection mode menu box is a drop-down menu box, and its menu options include a manual mode option and an automatic mode option; the default menu option of the target selection mode menu box is the manual mode option; the manual / automatic mode customization area is composed of a second 2D image display area and a selection result display area when the current menu option of the target selection mode menu box is the manual mode option, and is composed of an optimization ratio slide bar when the current menu option of the target selection mode menu box is the automatic mode option; the second 2D image display area performs 2D topological image display and editing operations on the specified molecule by loading a 2D molecule visualization editing component; the selection result display area displays the atomic identification sequence selected on the 2D topological image displayed in the second 2D image display area; the optimization ratio slide bar is a percentage slide bar with minimum and maximum percentages, which is used to set the corresponding optimization ratio setting value based on the current slider position when the user stops sliding; The second interactive interface is an interactive interface obtained by covering the task list display area based on the task result display area on the first interactive interface; when the display content of the task result display area is not empty, it is composed of one or more generation / optimization molecule display units; each of the generation / optimization molecule display units is composed of a molecule file identification text box, a third 2D image display area and a function combination key; the molecule file identification text box is a text display box for displaying the file identification of the corresponding generation / optimization molecule file; the third 2D image display area displays a 2D topological map of the specified molecule by loading a 2D molecule visualization component; the function combination key includes a continue optimization key, a structure download key, a good review key and a bad review key.

4. The interactive interface processing system of the drug molecule design tool according to claim 3, characterized in that: The first operation instruction includes a first instruction type and first instruction data; The first instruction type includes generation mode setting instructions, protein example setting instructions, protein file upload instructions, ligand example setting instructions, ligand file upload instructions, generation number setting instructions, protein pocket setting instructions, target selection mode setting instructions, manual customization setting instructions, automatic customization setting instructions, task execution instructions, function key setting instructions and task list selection instructions; When the first instruction type is a generation mode setting instruction, the data value of the corresponding first instruction data includes a first generation mode identifier, a second generation mode identifier and a third generation mode identifier; When the first instruction type is a protein file upload instruction or a ligand file upload instruction, the corresponding first instruction data is a corresponding protein molecule file or a corresponding ligand molecule file; the atomic properties of each atom in the protein molecule file corresponding to the first instruction data have a corresponding protein pocket identifier in addition to conventional atomic properties, and if the protein pocket identifier is empty, it means that the current atom is not in any pocket surface, and if it is not empty, it means that the current atom is on a pocket surface; When the first instruction type is a generation times setting instruction, the corresponding first instruction data is a corresponding generation times setting value; When the first instruction type is a protein pocket setting instruction, the corresponding first instruction data is a corresponding protein pocket identifier; When the first instruction type is a target selection mode setting instruction, the corresponding first instruction data value includes a manual selection flag and an automatic selection mode flag; When the first instruction type is a manual custom setting instruction, the corresponding first instruction data is a corresponding atomic identification sequence; When the first instruction type is an automatic custom setting instruction, the corresponding first instruction data is a corresponding optimization ratio setting value; When the first instruction type is a function key setting instruction, the corresponding first instruction data includes a first function key type and a first molecule file identifier; the first function key type includes a continue optimization type, a structure download type, a good review type, and a bad review type; When the first instruction type is a task list selection instruction, the corresponding first instruction data is a corresponding list identification setting value; When the first instruction type is a protein example setting instruction, a ligand example setting instruction or a task execution instruction, the corresponding first instruction data is empty.

5. The interactive interface processing system of the drug molecule design tool according to claim 1, characterized in that: The interactive interface processing module is specifically configured to extract the corresponding first user identifier and the first user password from the first service application when the corresponding first verification result is obtained by performing user identity authentication according to the first service application and the user database; In the user database, the record in which the first user identification field and the first user password field fully match the first user identification and the first user password is taken as the corresponding current matching record; and it is identified whether the current matching record is empty, and if so, the corresponding first verification result is set to verification passed, otherwise, the corresponding first verification result is set to verification failed.

6. The interactive interface processing system of the drug molecule design tool according to claim 3, characterized in that: The interactive interface processing module is specifically configured to initialize the interactive interface based on a preset first interactive interface template to obtain the corresponding first interactive interface when constructing an interactive interface for the user according to the interactive data storage module and outputting the first interactive interface as the corresponding current interactive interface; and extracting the task data list in which the task creator parameter matches the first user identifier on the interactive data storage module to form a corresponding first list set; and identifying whether the first list set is an empty set; If the first list set is an empty set, outputting the initialized first interaction interface to the user as the corresponding current interaction interface; If the first list set is not an empty set, the task name parameter, the task status parameter, the task creator parameter and the task creation time parameter of each task data list of the first list set are extracted as the corresponding task name field, the task status field, the creator field and the creation time field to form a corresponding brief information record, and the task list display area of ​​the first interactive interface is updated with the display content of all the obtained brief information records, and the updated first interactive interface is output to the user as the corresponding current interactive interface.

7. The interactive interface processing system of the drug molecule design tool according to claim 2, characterized in that: The interactive interface processing module is specifically used for creating a new task data list on the interactive data storage module as the current task data list, and creating a new task data list with all parameters initialized to empty on the interactive data storage module as the corresponding current task data list; And assign a unique list identifier to the new list as the corresponding current list identifier, and set the list identifier parameters of the current task data list based on the current list identifier; and set the task creator parameter, the task name parameter and the task creation time parameter of the current task data list based on the first user identifier, the first task name and the first application time; and set the task status parameter of the current task data list to not executed.

8. The interactive interface processing system of the drug molecule design tool according to claim 4, characterized in that: The interactive interface processing module is specifically used to monitor user operation events of each component on the current interactive interface when the corresponding first operation instruction is obtained by identifying the operation instruction of the user on the current interactive interface; If the first, second or third generation mode option of the generation mode menu box is selected by the user, the corresponding first instruction type is set to a generation mode setting instruction, and the corresponding first instruction data is set to the corresponding first, second or third generation mode identifier; and forming an identified first operation instruction from the obtained first instruction type and the first instruction data; If the protein example selection box or the ligand example selection box is selected by the user, the corresponding first instruction type is set to the corresponding protein example setting instruction or ligand example setting instruction, and the corresponding first instruction data is set to be empty; and forming an identified first operation instruction from the obtained first instruction type and the first instruction data; If a file is dragged and sent into the protein file upload area by the user, it is identified whether the current file is a protein molecule file in PDB format; if not, a preset error file format prompt window is popped up; if so, the corresponding first instruction type is set as a protein file upload instruction, and the corresponding first instruction data is set as the protein molecule file received at that time; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If a file is dragged and dropped into the ligand file upload area by the user, it is identified whether the current file is a ligand molecule file in SDF format; if not, a preset error file format prompt window is popped up; if yes, the corresponding first instruction type is set as a ligand file upload instruction, and the corresponding first instruction data is set as the ligand molecule file received at that time; and forming an identified first operation instruction from the obtained first instruction type and the first instruction data; If the active slider of the generation number slider bar is slid to a position by the user and stops, the integer value corresponding to the current slider position is used as the generation number setting value for this time; and the corresponding first instruction type is set as the generation number setting instruction, and the corresponding first instruction data is set as the generation number setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If a protein pocket identifier on the drop-down menu of the pocket selection menu box is selected by the user, the corresponding first instruction type is set as a protein pocket setting instruction, and the corresponding first instruction data is set as the protein pocket identifier selected this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If the manual mode option or the automatic mode option of the target selection mode menu box is selected by the user, the corresponding first instruction type is set as a target selection mode setting instruction, and the corresponding first instruction data is set as the corresponding manual selection identifier or the automatic selection mode identifier; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If part or all of the 2D molecular topology map displayed in the second 2D map display area is selected by the user, the atomic identifiers of all atoms covered by the current selection box on the current 2D molecular topology map are extracted to form a corresponding current atomic identifier sequence; and the corresponding first instruction type is set to a manually customized setting instruction, and the corresponding first instruction data is set to the current atomic identifier sequence; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If the active slider of the optimization ratio slider bar is slid to a position by the user and stops, the percentage value corresponding to the current slider position is used as the optimization ratio setting value for this time; and the corresponding first instruction type is set as the automatic customization setting instruction, and the corresponding first instruction data is set as the optimization ratio setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If the task execution button is clicked by the user, the corresponding first instruction type is set to a task execution instruction, and the corresponding first instruction data is set to be empty; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If any of the brief information records displayed in the task list display area that is not empty is clicked by the user, the list identification parameter corresponding to the currently selected brief information record is used as the list identification setting value for this time; and the corresponding first instruction type is set as the task list selection instruction, and the corresponding first instruction data is set as the list identification setting value for this time; and the obtained first instruction type and the first instruction data form an identified first operation instruction; If any key in the function combination keys of any of the generating / optimizing molecule display units displayed in the task result display area is clicked by the user, the corresponding first function key type is set to the continuing optimization type, structure download type, good review type or bad review type corresponding to the current key; And the generated / optimized molecular file identifier corresponding to the current display unit is used as the corresponding first molecular file identifier; and the corresponding first instruction type is set as a function key setting instruction, and the first function key type and the first molecular file identifier constitute the corresponding first instruction data; and the obtained first instruction type and the first instruction data constitute an identified first operation instruction.

9. The interactive interface processing system of the drug molecule design tool according to claim 4, characterized in that: The interactive interface processing module is specifically used to identify the first instruction type when executing the corresponding instruction operation process according to the first operation instruction, the current interactive interface, the user database, the current task data list and the drug molecule design tool library; If the first instruction type is a generation mode setting instruction, the generation mode parameter of the current task data list is set to the reference-based de novo generation mode, the non-referenced de novo generation mode, or the reference optimization mode corresponding to the first, second, or third generation mode identifier of the first instruction data; And when the generation mode parameter is set to the reference-based generation mode, only the generation number slide bar is configured in the mode parameter setting area of ​​the current interactive interface; and when the generation mode parameter is set to the non-reference-based generation mode, the pocket selection menu box and the generation number slide bar are configured in the mode parameter setting area; and when the generation mode parameter is set to the reference optimization mode, the target selection mode menu box, the manual / automatic mode customization area and the generation number slide bar are configured in the mode parameter setting area; If the first instruction type is a protein example setting instruction, the protein file parameter of the current task data list is set to a protein molecule file in a preset PDB format; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area of ​​the current interactive interface; If the first instruction type is a protein file upload instruction, the protein file parameter of the current task data list is set to the protein molecule file in the first instruction data; and the 3D conformation of the protein molecule corresponding to the protein file parameter is displayed in the 3D conformation display area of ​​the current interactive interface; If the first instruction type is a ligand example setting instruction, the ligand file parameter of the current task data list is set to a preset SDF format ligand molecule file; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area of ​​the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the current binding area of ​​the protein file parameter are extracted to form a corresponding current atomic identifier sequence, and the protein pocket parameter of the current task data list is set based on the current atomic identifier sequence; If the first instruction type is a ligand file upload instruction, the ligand file parameter of the current task data list is set to the ligand molecule file in the first instruction data; and the 2D topological map of the ligand molecule corresponding to the ligand file parameter is displayed in the first 2D map display area of ​​the current interactive interface; and when the protein file parameter is not empty, the binding area of ​​the protein molecule and the ligand molecule corresponding to the protein file parameter and the ligand file parameter is identified to obtain the corresponding current binding area, and all the atomic identifiers in the current binding area of ​​the protein file parameter are extracted to form a corresponding current atomic identifier sequence, and the protein pocket parameter of the current task data list is set based on the current atomic identifier sequence; If the first instruction type is a generation number setting instruction, the generation number parameter of the current task data list is set based on the generation number setting value in the first instruction data; If the first instruction type is a protein pocket setting instruction, the protein pocket identifier of the first instruction data is used as the corresponding current pocket identifier; and extracting all atom identifiers corresponding to the current pocket identifier in the protein file parameters to form a corresponding current atom identifier sequence, and setting the protein pocket parameters of the current task data list based on the current atom identifier sequence; If the first instruction type is a target selection mode setting instruction, the optimization target selection mode parameter of the current task data list is set to a manual or automatic mode corresponding to the manual or automatic selection mode identifier of the first instruction data; and when the optimization target selection mode parameter is set to manual mode, the second 2D image display area and the selection result display area are configured in the manual / automatic mode customization area of ​​the current interactive interface, and the ligand molecule 2D topological map corresponding to the ligand file parameter is displayed in the second 2D image display area; and when the optimization target selection mode parameter is set to automatic mode, the optimization ratio sliding bar is configured in the manual / automatic mode customization area; If the first instruction type is a manual custom setting instruction, the optimized atom set parameters of the current task data list are set based on the atom identification sequence in the first instruction data; and the display content of the selection result display area on the current interactive interface is reset based on the latest optimized atom set parameters; If the first instruction type is an automatic customization setting instruction, the total number of atoms in the ligand file parameters of the current task data list is counted to obtain the corresponding first total number of atoms; and the product of the optimization ratio setting value of the first instruction data and the first total number of atoms is rounded to obtain the corresponding first integer N; and the atoms in the ligand file parameters are randomly sampled with the first integer N as the total sampling number to obtain N sampled atoms, and the atomic identifiers of the obtained N sampled atoms form a corresponding current atom identifier sequence; and the optimized atom ratio parameter and the optimized atom set parameter of the current task data list are set based on the optimization ratio setting value of the first instruction data and the current atom identifier sequence; If the first instruction type is a task execution instruction, performing a task cost analysis based on the current task data list to obtain a corresponding first task cost; and setting the task cost parameter of the current task data list based on the first task cost; and performing a task executable analysis based on the first task cost and the user database to obtain a corresponding first analysis result; and when the first analysis result is executable, performing task interface input data preparation processing based on the current task data list to obtain corresponding first task interface data; and selecting a corresponding task interface from the drug molecule design tool library as the corresponding first task interface; and sending the first task interface data to the first task interface; and setting the task status parameter to be in execution; and overwriting the task list display area on the current interactive interface based on the task result display area to obtain the corresponding second interactive interface as the latest current interactive interface; wherein the first analysis result includes executable and non-executable; If the first instruction type is a function key setting instruction, the corresponding first function key type and the first molecule file identifier are extracted from the first instruction data; and when the first function key type is a continue optimization type, a new task creation process is performed based on the first molecule file identifier and the current task data list; and when the first function key type is a structure download type, a generated / optimized molecule file corresponding to the first molecule file identifier is downloaded; and when the first function key type is a good or bad review type, a corresponding good or bad review setting is performed on the manual evaluation result of the generated / optimized molecule file corresponding to the first molecule file identifier in the current task data list; If the first instruction type is a task list selection instruction, the task data list corresponding to the list identification setting value in the first instruction data on the interactive data storage module is used as the new current task data list; and task information loading processing is performed on the current interactive interface based on the current task data list.

10. The interactive interface processing system of the drug molecule design tool according to claim 4, characterized in that: The interactive interface processing module is specifically used to periodically extract the task data list whose task creator parameters match the first user identifier on the interactive data storage module according to a preset first time frequency to form a corresponding second list set when the task list refresh processing is performed on the current interactive interface periodically according to the interactive data storage module; and identify whether the second list set is an empty set; if the second list set is an empty set, clear the display content of the task list display area of ​​the current interactive interface; If the second list set is not an empty set, the task name parameter, the task status parameter, the task creator parameter and the task creation time parameter of each task data list of the second list set are extracted as the corresponding task name field, the task status field, the creator field and the creation time field to form a corresponding brief information record, and the display content of the task list display area is refreshed by all the brief information records obtained this time.

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