Operation management methods, devices and media for molecular experiments

Abstract

The present disclosure relates to a method, device, and medium for the operation management of a molecular test, including, when a trigger operation for a start control for a target project is detected, performing test prediction for each candidate ligand and receptor in the target project to obtain a test result, wherein the test prediction includes at least one molecular test, and each molecular test includes at least one subtask executed in sequence; displaying an operation management interface based on the test result, the operation management interface displays the operation results of each molecular test and all subtasks executed in sequence from the start to the end of the molecular test; when a trigger operation for a subtask in the operation management interface is detected, displaying a result interface, the result interface displays the subresults of the subtask. The method, device, and medium for the operation management of a molecular test according to an embodiment of the present disclosure can respond to the molecular test in a timely manner and intuitively display the operation results, thereby realizing the operation management of the molecular test.

Description

Technical Field

[0001] The present disclosure relates to the technical field of drug research and development, and in particular to an operation management method, device, and medium for molecular experiments. Background Art

[0002] In related technologies, wet lab drug discovery requires the design and synthesis of numerous molecules and preclinical studies. This is a trial-and-error process, and it is also a qualitative approach. This process consumes significant resources and involves multiple molecular experiments to deeply understand the binding mechanism between proteins and potential drug ligands at the molecular level.

[0003] Therefore, how to realize the operation and management of molecular experiments conveniently, intuitively and quickly is a technical problem that needs to be solved urgently. Summary of the Invention

[0004] In view of this, the present disclosure proposes a method, device, and medium for molecular test operation management, which enable users to conveniently, intuitively, and quickly implement molecular test operation management through simple operations.

[0005] According to one aspect of the present disclosure, a method for managing the operation of a molecular test is provided, comprising:

[0006] When a trigger operation of a start control for a target project is detected, a test prediction is performed for each candidate ligand and receptor in the target project to obtain a test result, wherein the test prediction includes at least one molecular test, each of the molecular tests includes at least one subtask performed in sequence, the subtasks including molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis, and the test result includes a subresult of each subtask performed in each molecular test;

[0007] Displaying an operation management interface based on the test results, wherein the operation management interface displays the operation results of each molecular test and all subtasks executed sequentially from the start to the end of the molecular test, and the operation results are success or failure;

[0008] When a trigger operation for a subtask in the operation management interface is detected, a result interface is displayed, where the result interface displays the subresults of the subtask.

[0009] In this way, by performing experimental predictions for each candidate ligand and receptor in the target project when a trigger operation for the start control of the target project is detected, the experimental results can be obtained, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask executed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The experimental results include the subresults of each subtask executed in each molecular experiment; based on the experimental results, an operation management interface can be displayed, and the operation management interface displays the operation results of each molecular experiment and all subtasks executed in sequence from the start to the end of the molecular experiment; when a trigger operation for a subtask in the operation management interface is detected, a result interface can be displayed, and the result interface displays the subresults of the subtask. During the entire experimental prediction process, the user needs to perform few and simple operations, so that the user can conveniently, intuitively and quickly realize the operation management of the molecular experiment through simple operations, and it is convenient for the user to view the subresults of the subtask according to the operation management interface, which helps to quickly screen out effective drug candidate ligands, greatly shorten the new drug development process, and reduce the risk of new drug failure.

[0010] In one possible implementation, the operation management interface displays an operation schematic diagram; the operation management interface displayed based on the test results includes: determining the operation results of each molecular test and all subtasks performed by each molecular test based on the test results; constructing an operation path corresponding to each molecular test based on all subtasks and the receptor of each molecular test, the operation path including a plurality of nodes connected in sequence, the plurality of nodes sequentially representing the receptors used in the molecular test and the subtasks that have been executed in sequence; forming an operation schematic diagram with the constructed operation path and the operation results, and displaying the operation schematic diagram in the operation management interface, the last node of each operation path in the operation schematic diagram is also used to represent the operation result of the corresponding molecular test.

[0011] In this way, an operation diagram is constructed through all subtasks and operation results executed by the molecular experiment, which makes it convenient for users to intuitively obtain the operation status of the molecular experiment and intuitively determine at which subtask the current experiment stops when the molecular experiment fails.

[0012] In one possible implementation, the operating results of each of the molecular tests and all subtasks performed by each of the molecular tests are determined based on the test results, including: if the molecular test includes one subtask, the subresult obtained by executing the subtask is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and each subtask is successfully executed, success is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and some of the subtasks are executed, failure is used as the operating result of the molecular test.

[0013] In this way, the running status of the molecular test is determined according to the execution status of the subtasks of the molecular test, which facilitates the intuitive display of the running status of the molecular test in the subsequent operation management interface.

[0014] In one possible implementation, the method further includes: when a move operation on the operation schematic is detected, changing the position of the operation schematic in the operation management interface; and / or, when a zoom operation on the operation schematic is detected, enlarging or reducing the display size of the operation schematic.

[0015] In this way, by performing a move operation on a certain node, the user can drag one of the nodes to the ideal position, which is simple to operate. The user can also perform a move operation on the entire operation diagram, which allows the user to drag the entire operation diagram to the ideal position, which is simple to operate.

[0016] In one possible implementation, the method further includes: when a trigger operation for a free energy perturbation control is detected, displaying an initial interface for operation management of experimental prediction, wherein at least one optional item is displayed in the initial interface; when the target item is determined from the at least one optional item according to a selection operation, displaying an experimental information input prompt for the target item, wherein the experimental information input prompt displays multiple experimental parameter input boxes and the start control, and different experimental parameter input boxes are used to input different experimental parameters, wherein the experimental parameters include at least one of a receptor name, a receptor file recording a receptor structure, automatic operation, and an operation name; and according to the input operation detected for each of the experimental parameter input boxes, displaying the determined target experimental parameters for the target item in the experimental information input prompt.

[0017] In this way, when the target project is determined, the target test parameters for the target project input by the user are obtained by displaying the test information input prompt, so that the molecular test can be performed under the target test parameters desired by the user.

[0018] In one possible implementation, when a trigger operation of a start control for a target project is detected, a test prediction is performed on each candidate ligand and receptor in the target project to obtain a test result, including: when a trigger operation of a start control for a target project is detected, the molecular test is run according to the target test parameters determined for the target project to obtain the test result; the operation management interface displays operation information; the operation management interface displayed based on the test result also includes: constructing an operation list according to the target project, the each candidate ligand, the receptor, and the operation name, and the operation list represents the operation information.

[0019] In this way, molecular tests can be performed under the target test parameters desired by the user, and by displaying the run list in the run management interface, the user can intuitively obtain the run information of each molecular test.

[0020] In one possible implementation, the method further includes: when a trigger operation of a browsing control for the target project is detected, displaying the operation management interface based on the test results predicted by the historical test run, wherein the browsing control is set on the initial interface for the operation management of the molecular test and / or the result interface corresponding to the subtask; and / or, when a trigger operation of a switching control for the target project is detected, hiding or displaying the operation path in the operation schematic diagram, wherein the switching control is set on the operation management interface.

[0021] In this way, by detecting the trigger operation of the browse control, relevant information of the molecular experiment running for the target project can be quickly and conveniently browsed; by detecting the trigger operation of the switch control, it is convenient for users to customize the display or hiding of some molecular experiments.

[0022] In one possible implementation, the method further includes: in the case of detecting a termination operation for the molecular test, displaying that the subtask is in a terminated state at a node representing the subtask corresponding to the termination operation in the running path corresponding to the molecular test; and / or, in the case of detecting that the subtask in the molecular test is in a pending state, displaying that the subtask is in a pending state at a node representing the subtask in the running path corresponding to the molecular test.

[0023] In this way, by marking the running status at the node of the subtask, the user can intuitively obtain the current running status of the molecular experiment.

[0024] According to another aspect of the present disclosure, there is provided a molecular test operation management device, comprising:

[0025] An experimental prediction module, wherein the experimental prediction module is configured to, upon detecting a triggering operation of a start control for a target project, perform an experimental prediction for each candidate ligand and receptor in the target project, and obtain an experimental result, wherein the experimental prediction includes at least one molecular experiment, each of the molecular experiments includes at least one subtask performed in sequence, the subtasks including molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis, and the experimental result includes a subresult of each subtask performed in each molecular experiment;

[0026] a first display module configured to display an operation management interface based on the test results, wherein the operation management interface displays the operation results of each molecular test and all subtasks sequentially executed from the start to the end of the molecular test, wherein the operation results are success or failure;

[0027] The second display module is configured to display a result interface when a trigger operation for a subtask in the operation management interface is detected, wherein the result interface displays the subresult of the subtask.

[0028] In this way, by performing experimental predictions for each candidate ligand and receptor in the target project when a trigger operation for the start control of the target project is detected, the experimental results can be obtained, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask executed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The experimental results include the subresults of each subtask executed in each molecular experiment; based on the experimental results, an operation management interface can be displayed, and the operation management interface displays the operation results of each molecular experiment and all subtasks executed in sequence from the start to the end of the molecular experiment; when a trigger operation for a subtask in the operation management interface is detected, a result interface can be displayed, and the result interface displays the subresults of the subtask. During the entire experimental prediction process, the user needs to perform few and simple operations, so that the user can conveniently, intuitively and quickly realize the operation management of the molecular experiment through simple operations, and it is convenient for the user to view the subresults of the subtask according to the operation management interface, which helps to quickly screen out effective drug candidate ligands, greatly shorten the new drug development process, and reduce the risk of new drug failure.

[0029] In one possible implementation, the operation management interface displays an operation schematic diagram; the operation management interface displayed based on the test results includes: determining the operation results of each molecular test and all subtasks performed by each molecular test based on the test results; constructing an operation path corresponding to each molecular test based on all subtasks and the receptor of each molecular test, the operation path including a plurality of nodes connected in sequence, the plurality of nodes sequentially representing the receptors used in the molecular test and the subtasks that have been executed in sequence; forming an operation schematic diagram with the constructed operation path and the operation results, and displaying the operation schematic diagram in the operation management interface, the last node of each operation path in the operation schematic diagram is also used to represent the operation result of the corresponding molecular test.

[0030] In this way, an operation diagram is constructed through all subtasks and operation results executed by the molecular experiment, which makes it convenient for users to intuitively obtain the operation status of the molecular experiment and intuitively determine at which subtask the current experiment stops when the molecular experiment fails.

[0031] In one possible implementation, the operating results of each of the molecular tests and all subtasks performed by each of the molecular tests are determined based on the test results, including: if the molecular test includes one subtask, the subresult obtained by executing the subtask is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and each subtask is successfully executed, success is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and some of the subtasks are executed, failure is used as the operating result of the molecular test.

[0032] In this way, the running status of the molecular test is determined according to the execution status of the subtasks of the molecular test, which facilitates the intuitive display of the running status of the molecular test in the subsequent operation management interface.

[0033] In one possible implementation, the device further includes: a moving module, which is configured to change the position of the operation schematic diagram in the operation management interface when a moving operation on the operation schematic diagram is detected; and / or a zoom module, which is configured to enlarge or reduce the display size of the operation schematic diagram when a zoom operation on the operation schematic diagram is detected.

[0034] In this way, by performing a move operation on a certain node, the user can drag one of the nodes to the ideal position, which is simple to operate. The user can also perform a move operation on the entire operation diagram, which allows the user to drag the entire operation diagram to the ideal position, which is simple to operate.

[0035] In one possible implementation, the device also includes: an experimental information input module, which is configured to display an initial interface for operation management of experimental prediction when a trigger operation for a free energy perturbation control is detected, and at least one optional item is displayed in the initial interface; when the target item is determined from the at least one optional item according to the selection operation, an experimental information input prompt for the target item is displayed, and a plurality of experimental parameter input boxes and the start control are displayed in the experimental information input prompt, and different experimental parameter input boxes are used to input different experimental parameters, wherein the experimental parameters include at least one of a receptor name, a receptor file recording the receptor structure, automatic operation, and an operation name; according to the input operation detected for each of the experimental parameter input boxes, the determined target experimental parameters for the target item are displayed in the experimental information input prompt.

[0036] In this way, when the target project is determined, the target test parameters for the target project input by the user are obtained by displaying the test information input prompt, so that the molecular test can be performed under the target test parameters desired by the user.

[0037] In one possible implementation, when a trigger operation of a start control for a target project is detected, a test prediction is performed on each candidate ligand and receptor in the target project to obtain a test result, including: when a trigger operation of a start control for a target project is detected, the molecular test is run according to the target test parameters determined for the target project to obtain the test result; the operation management interface displays operation information; the operation management interface displayed based on the test result also includes: constructing an operation list according to the target project, the each candidate ligand, the receptor, and the operation name, and the operation list represents the operation information.

[0038] In this way, molecular tests can be performed under the target test parameters desired by the user, and by displaying the run list in the run management interface, the user can intuitively obtain the run information of each molecular test.

[0039] In one possible implementation, the device further includes: a browsing module, which is configured to display the operation management interface based on the test results predicted by the historical test when a trigger operation of the browsing control for the target project is detected, wherein the browsing control is set on the initial interface for the operation management of the molecular test and / or the result interface corresponding to the subtask; and / or, a switching module, which is configured to hide or display the operation path in the operation schematic diagram when a trigger operation of the switching control for the target project is detected, wherein the switching control is set on the operation management interface.

[0040] In this way, by detecting the trigger operation of the browse control, relevant information of the molecular experiment running for the target project can be quickly and conveniently browsed; by detecting the trigger operation of the switch control, it is convenient for users to customize the display or hiding of some molecular experiments.

[0041] In one possible implementation, the device further includes: a suspension module, which is configured to, upon detecting a suspension operation on the molecular test, display that the subtask is in a suspension state at a node representing the subtask corresponding to the suspension operation in the running path corresponding to the molecular test; and / or, a pending processing module, which is configured to, upon detecting that the subtask in the molecular test is in a pending state, display that the subtask is in a pending state at a node representing the subtask in the running path corresponding to the molecular test.

[0042] In this way, by marking the running status at the node of the subtask, the user can intuitively obtain the current running status of the molecular experiment.

[0043] According to another aspect of the present disclosure, a molecular test operation management device is provided, comprising: a processor; a memory for storing processor-executable instructions; wherein the processor is configured to implement the above-mentioned molecular test operation management method when executing the instructions stored in the memory.

[0044] According to another aspect of the present disclosure, a non-volatile computer-readable storage medium is provided, on which computer program instructions are stored, wherein the computer program instructions implement the above-mentioned molecular test operation management method when executed by a processor.

[0045] Further features and aspects of the present disclosure will become apparent from the following detailed description of exemplary embodiments with reference to the attached drawings. BRIEF DESCRIPTION OF THE DRAWINGS

[0046] The accompanying drawings, which are incorporated in and constitute a part of the specification, illustrate exemplary embodiments, features, and aspects of the disclosure and, together with the description, serve to explain the principles of the disclosure.

[0047] Figure 1 A flowchart of a method for managing the operation of a molecular test according to an embodiment of the present disclosure is shown.

[0048] Figure 2-Figure 7 A schematic diagram showing an interface in a method for managing the operation of a molecular test provided according to an embodiment of the present disclosure.

[0049] Figure 8 A block diagram of a molecular test operation management device provided according to an embodiment of the present disclosure is shown.

[0050] Figure 9 A block diagram illustrating an apparatus for executing an operation management method for a molecular test according to an embodiment of the present disclosure is shown. DETAILED DESCRIPTION

[0051] Various exemplary embodiments, features, and aspects of the present disclosure will be described in detail below with reference to the accompanying drawings. The same reference numerals in the accompanying drawings represent elements with the same or similar functions. Although various aspects of the embodiments are shown in the accompanying drawings, the drawings are not necessarily drawn to scale unless otherwise indicated.

[0052] The word “exemplary” is used exclusively herein to mean “serving as an example, example, or illustration.” Any embodiment described herein as “exemplary” is not necessarily to be construed as preferred or advantageous over other embodiments.

[0053] In addition, numerous specific details are provided in the following detailed description to better illustrate the present disclosure. Those skilled in the art will appreciate that the present disclosure can be practiced without certain specific details. In some instances, methods, means, components, and circuits well known to those skilled in the art are not described in detail in order to highlight the main points of the present disclosure.

[0054] In order to solve the above technical problems, the embodiment of the present disclosure provides an operation management method for molecular experiments, which performs experimental prediction on each candidate ligand and receptor in the target project when a trigger operation of the start control for the target project is detected, obtains the experimental results, and displays the operation management interface based on the experimental results. When a trigger operation for a subtask in the operation management interface is detected, the result interface is displayed, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask executed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The result interface displays the sub-results of the subtasks. In this way, during the entire experimental prediction process, the user needs to perform fewer and simple operations, so that the user can conveniently, intuitively and quickly realize the operation management of the molecular experiment through simple operations, and it is convenient for the user to view the sub-results of the subtask according to the operation management interface, which helps to quickly screen out effective drug candidate ligands, greatly shorten the new drug development process, and reduce the risk of new drug failure.

[0055] Figure 1 FIG. 1 is a flow chart showing a method for managing the operation of a molecular test according to an embodiment of the present disclosure. Figure 1 As shown, the operation management method may include the following steps S101 to S103.

[0056] Step S101 : When a trigger operation of a start control for a target project is detected, test predictions are performed on each candidate ligand and receptor in the target project to obtain test results.

[0057] Step S102: displaying an operation management interface based on the test results;

[0058] Step S103: When a trigger operation for a subtask in the operation management interface is detected, a result interface is displayed.

[0059] In this way, through step S101, when the trigger operation of the start control for the target project is detected, experimental prediction is performed for each candidate ligand and receptor in the target project, and the experimental results can be obtained, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask executed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The experimental results include the subresults of each subtask executed in each molecular experiment; through step S102, an operation management interface can be displayed based on the experimental results, and the operation management interface displays the operation results of each molecular experiment and all subtasks executed in sequence from the start to the end of the molecular experiment; through step S103, when the trigger operation for the subtask in the operation management interface is detected, the result interface is displayed, and the result interface displays the subresults of the subtask. In this way, during the entire experimental prediction process, the user needs to perform fewer and simpler operations, allowing the user to conveniently, intuitively and quickly realize the operation management of molecular experiments through simple operations, and conveniently view the sub-results of subtasks according to the operation management interface, which helps to quickly screen out effective drug candidate ligands, greatly shorten the new drug development process, and reduce the risk of new drug failure.

[0060] Figure 2-Figure 7 A schematic diagram of an interface in a method for managing molecular tests according to an embodiment of the present disclosure is shown. Figure 1-Figure 7 The operation management method of the molecular test provided in the embodiment of the present disclosure is schematically described.

[0061] In one possible implementation, Figure 2As shown, in the process of displaying the home page I0 to the user, when a trigger operation for the free energy perturbation (FEP) control W0 is detected, the initial interface I1 for the operation management of the test prediction can be displayed. Among them, the FEP control W0 can display control prompt information related to FEP such as text, symbols, images, etc., so that the user can directly determine the actual function of the FEP control W0 through the control prompt information. Area A1 in the initial interface I1 can display at least one optional item and related descriptive information. The related descriptive information may include the dataset name (Dataset) of the optional item, update information (Updated), the number of ligands to be selected in the dataset of the optional item (Size), the number of test predictions (Runs), and other information related to the optional item. The number of test predictions can be the number of calculations of the test prediction performed for the target item. For example, the number of test predictions can be described by Arabic numerals, such as Figure 2 As shown, the number of experimental predictions for the dataset named "test" is 0, and the number of experimental predictions for the dataset named "TYK2-16" is 13.

[0062] During the process of displaying the initial interface I1 to the user, the user's selection operation can be detected. For example, the user's selection operation can be a click operation, a double-click operation, or other targeted selection operation on a selectable item. In this way, when a user's selection operation on a selectable item is detected, the target item can be determined from at least one selectable item.

[0063] In a possible implementation, when a target item is determined from at least one optional item according to a selection operation, the target item may be highlighted in the initial interface I1 so that the user can determine the target item selected from the optional items. For example, the target item may be highlighted by bolding the relevant description information of the item, highlighting the relevant description information of the item, etc. For example, when the user selects the optional item with the dataset name "test000" as the target item, Figure 3 As shown in the figure, the description information of the dataset named "test000" has been highlighted in bold.

[0064] In a possible implementation, when a target project is determined from at least one selectable project according to a selection operation, each candidate ligand in the target project can be displayed in the initial interface I1. Figure 3 As shown, in area A2 of the initial interface I1 , relevant information of each candidate ligand in the target project may be displayed. The relevant information of each candidate ligand may include the structural formula and name of the candidate ligand.

[0065] In a possible implementation, when a target item is determined from at least one selectable item according to a selection operation, an experimental information input prompt (Experimental Context) for the target item may be displayed. Figure 3 As shown, in the area A3 of the initial interface I1, a test information input prompt for the target project can be displayed. The test information input prompt can display multiple test parameter input boxes and a start control W1 (for example Figure 3 ). Different experimental parameter input boxes can be used to enter different experimental parameters. Experimental parameters can include at least one of the following: receptor name (Receptor Name), receptor file recording receptor structure (Receptor), automatic operation (Auto Run), and run name (Run Name).

[0066] For example, if Figure 3As shown, in area A3 of the initial interface I1, the dataset information of the target project "Dataset:test000,6Project Ligands,0Protomers / Tautomers" can be displayed. Based on this dataset information, the user can determine that the target project has 6 candidate ligands and the number of protomers / tautomers is 0. In area A3 of the initial interface I1, the acidity (Experimental pH) of the molecular experiment can be displayed. The pH value can adopt a unified pre-set value, which will help to screen out effective drug candidate ligands under the same experimental environment in the future. In area A3 of the initial interface I1, an experimental parameter input box for entering the receptor name and an experimental parameter input box for entering the receptor file recording the receptor structure can be displayed. In area A3 of the initial interface I1, an input box for inputting experimental parameters for whether to automatically run (AutoRun) can be displayed. The content entered in this input box can be determined by checking or not checking. If the box corresponding to Auto Run is checked, the molecular experiment can execute each subtask in sequence. For example, after checking, the five subtasks of molecular pose screening (TandemPose), intermolecular force field analysis (TandemForce), intermolecular relationship analysis (TandemNetMap), free energy calculation (TandemEnergy), and free energy analysis (TandemAnalytics) can be automatically executed (see below for details). If the box after Auto Run is not checked, the molecular experiment will stop after executing the current single subtask. This makes it easy for users to choose whether to complete all subtasks of the molecular experiment at once to meet different experimental needs. They can automatically complete all subtasks of the molecular experiment with one click, which is convenient and quick. They can also selectively execute subsequent subtasks after obtaining the subresults of the subtasks (see below for details), which is more flexible. In area A3 of the initial interface I1 , a test parameter input box for inputting a run name may be displayed, and the user may freely name the test.

[0067] In one possible implementation, after displaying the test information input prompt to the user, the user's input operation can be further detected. Based on the detected input operation for each test parameter input box, the target test parameters for the target project can be displayed in the test information input prompt. In this way, when the target project is determined, the target test parameters for the target project entered by the user are obtained by displaying the test information input prompt, so that the molecular test can be performed under the user's desired target test parameters.

[0068] In one possible implementation, after determining target test parameters for the target project, step S101 may include, upon detecting a triggering operation of a start control W1 for the target project, running a molecular test according to the determined target test parameters for the target project, and obtaining test results. In this way, a molecular test can be performed under the target test parameters desired by the user.

[0069] The molecular experiment may include at least one subtask performed in sequence. In one possible implementation, the subtasks may include molecular pose screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. Molecular pose screening may refer to generating a certain number of molecular conformations of ligand molecules based on a module corresponding to a preset algorithm (such as the TandemPose algorithm). The molecular conformations of different ligand molecules have a relative positional relationship with the receptor molecules in three-dimensional space; for the calculation of relative binding free energy (RBFE), absolute binding free energy (ABFE), etc., a certain number of preferred conformations are screened out. Intermolecular force field analysis can generate a force field model between ligand molecules and receptor molecules based on a preset algorithm (such as the TandemForce algorithm) to obtain force field parameters between ligand molecules and receptor molecules (force field parameters are mathematical model data used to describe the interaction between atoms, molecules or other particles). Intermolecular relationship analysis can complete the networking between molecules based on a preset algorithm (such as the TandemNetMap algorithm) to construct an intermolecular relationship diagram. Free energy calculations can be performed based on preset algorithms (such as the TandemEnergy algorithm) to perform RBFE calculations and generate analysis results. Free energy analysis can be performed based on preset algorithms (such as the TandemAnalytics algorithm) to sort and transform the relative free energy calculation results of the intermolecular relationship diagram, derive RBFE calculation results, and infer the actual compound-protein binding ability. The order of execution of the above five subtasks can be molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis.

[0070] When the molecular experiment includes a single subtask, the molecular experiment may be any one of the five subtasks: molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis.

[0071] When a molecular experiment is set up and includes multiple subtasks, the molecular experiment may include multiple subtasks that are executed sequentially. For example, the molecular experiment may include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis that are executed sequentially. For another example, the molecular experiment may include molecular posture screening and intermolecular force field analysis that are executed sequentially. The subtasks included in the molecular experiment can be set according to the actual needs of the user, and the embodiments of the present disclosure do not limit this.

[0072] The test prediction may include at least one molecular test. A plurality of different molecular tests may be set for the same target item, so that the test results of different molecular tests for the same target item can be obtained (e.g. Figure 5 The operation diagram in the figure helps to better compare and screen effective drug candidates. Molecular experiments targeting the same target project can be performed simultaneously, or each molecular experiment can be performed in a custom order or in the default order.

[0073] The test results include the sub-results of each sub-task executed in each molecular test. After executing a sub-task, you can get the sub-result of the sub-task, which can be success or failure.

[0074] like Figure 4 As shown, after performing experimental predictions for each candidate ligand and receptor in the target project, the run management interface T2 (Runs Explorer) can be directly displayed based on the experimental results. The run management interface T2 can display a run diagram through area A3 and / or a run list through area A4.

[0075] The run diagram displays the results of each molecular experiment and all subtasks executed sequentially from the start to the end of the molecular experiment. The run result is either success or failure. Different run results are marked with different symbols in the run diagram, which can be marked on the subtasks executed at the end of the molecular experiment. This way, by displaying the run diagram in the run management interface, users can easily understand the operation status of the molecular experiment and can clearly determine the subtask at which the molecular experiment stopped in the event of a molecular experiment failure.

[0076] If a molecular test includes one subtask, the subresult obtained by executing the subtask can be used as the running result of the molecular test. If a molecular test includes at least two subtasks and each subtask is successfully executed, success can be used as the running result of the molecular test. If a molecular test includes at least two subtasks and some of the subtasks are executed, failure can be used as the running result of the molecular test. In this way, the running status of the molecular test is determined based on the execution status of the molecular test subtasks, which facilitates the intuitive display of the running status of the molecular test in the subsequent operation management interface.

[0077] In one possible implementation, step S102 may include: determining the running results of each molecular test and all subtasks executed by each molecular test based on the test results; constructing a running path corresponding to each molecular test based on all subtasks and receptors of each molecular test, wherein the running path includes a plurality of nodes connected in sequence, each of which sequentially represents the receptor used in the molecular test and each subtask that has been executed in sequence; forming an operation diagram using the constructed running path and the running results, and displaying the running diagram in the operation management interface, wherein the last node of each running path in the running diagram is also used to represent the running result of the corresponding molecular test. In this way, constructing the running diagram using all subtasks and running results executed by the molecular test facilitates the user to intuitively obtain the running status of the molecular test, and in the event of a molecular test failure, can intuitively determine at which subtask the current test is stopped.

[0078] The run list can display the run information of each molecular test. The run information may include relevant information about the target project and / or molecular test information for the target project. The relevant information about the target project may be the name of the target project and / or the number of ligands included in the target project. The molecular test information may be the receptor name and / or the molecular test name. In this way, by displaying the run list in the run management interface, users can easily and intuitively obtain the run information of each molecular test.

[0079] In a possible implementation, step S102 may include: constructing a run list according to the target project, each candidate ligand, receptor, and run name.

[0080] Take the molecular experiment Run00 which includes four subtasks, namely, molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, and free energy calculation, which are executed in sequence, and the sub-results of each subtask of the molecular experiment Run00 are all successful as an example: According to the experimental results that the sub-results of each subtask of the molecular experiment Run00 are all successful, it can be determined that the running result of the molecular experiment Run00 is successful and all the subtasks executed by the molecular experiment Run00 are, in sequence, molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, and free energy calculation; according to all the subtasks and receptors corresponding to the molecular experiment Run00, the running path corresponding to the molecular experiment Run00 can be constructed, and the running path may include the R node representing the receptor 4GIH used in the molecular experiment Run00 and the T1 node, T2 node, T3 node, and T4 node representing the above four subtasks that have been executed in sequence, and a mark indicating that the running result is successful is set at the T4 node (in this case, Figure 4 The shape of the mark W2 is "√", and the operation path and operation result are formed Figure 4 The operation diagram is shown in FIG, and the operation diagram is displayed in area A3 of the operation management interface I2. Figure 4 Thus, in the process of displaying the run management interface T2, the user can view the run list representing the run information of the molecular test for the target project in area A4. The run list reflects the test prediction information for the target project, which may include the name of the target project, i.e., TYK2-16, the number of ligands included in the target project, i.e., 16, and the names of multiple molecular tests under the receptor used being 4GIH. In addition, the user can also view the run diagram in area A3, in which the R node represents the receptor used by the molecular test Run00, 4GIH, the T1 node represents the first subtask executed by the molecular test Run00, TandemPose, the T2 node represents the second subtask executed by the molecular test Run00, TandemForce, the T3 node represents the third subtask executed by the molecular test Run00, TandemNetMap, the T4 node represents the last subtask executed by the molecular test Run00, TandemEnergy, and the W4 marked on the T4 node determines that the run result of the molecular test Run00 is successful.

[0081] During the display of the operation management interface I2, in one possible implementation, upon detecting a move operation on the operation diagram, the position of the operation diagram within the operation management interface can be changed. The move operation can be performed on a cursor. The move operation can be performed on a specific node, allowing the user to drag the node to a desired location, simplifying the operation. The move operation can also be performed on the entire operation diagram, allowing the user to drag the entire diagram to a desired location, simplifying the operation.

[0082] During the display of the operation management interface 12, in one possible implementation, upon detecting a zoom operation on the operation diagram, the display size of the operation diagram can be enlarged or reduced. The zoom operation can be performed by scrolling the mouse wheel. The zoom operation can be applied not only to the operation diagram itself but also to the entire display area. This allows users to quickly and easily zoom in and out of the operation diagram.

[0083] In the process of displaying the operation management interface I2, when a trigger operation for a subtask in the operation management interface is detected, the result interface can be displayed. The result interface can display the sub-results of the subtask. For example, Figure 5 As shown, when a trigger operation is detected for the node T representing the subtask in the operation management interface I2, the sub-result of the subtask can be displayed in the result interface I3.

[0084] In one possible implementation, when a trigger operation of the Browse Runs control for the target project is detected, the run management interface can be displayed based on the test results predicted by the historical run. The Browse Runs control can be set on the initial interface for the run management of the molecular test and / or the result interface corresponding to the subtask. For example, the Browse Runs control W3 can be set on Figure 5 In the result interface I3 shown. For example, the browsing control W3 can be set to Figure 6 In the home page of the initial interface I1 of the operation management shown in the figure, the user can quickly and easily browse the relevant information of the molecular experiment run for the target project.

[0085] In one possible implementation, when a trigger operation of a switch control (Toggle runvisibility) for a target project is detected, the run path in the run diagram can be hidden or displayed. The switch control can be set in the run management interface, for example Figure 4 In the operation management interface I2 shown in the figure, it is convenient for users to customize the display or hiding of some molecular experiments.

[0086] In a possible implementation, when a suspend operation for a molecular test is detected, the subtask corresponding to the suspend operation can be displayed as being in a suspend state at the node representing the subtask corresponding to the suspend operation in the running path corresponding to the molecular test. Figure 7 The mark W4 in the shape of “-” in the operation management interface I2 shows that the subtask is in a suspended state.

[0087] In one possible implementation, if a subtask in a molecular experiment is detected as pending, the subtask's pending status can be displayed at the node representing the subtask in the molecular experiment's execution path. Similarly, the pending status can also be indicated by setting a corresponding marker. This way, by marking the execution status at the subtask node, users can intuitively access the current status of the molecular experiment.

[0088] It should be noted that while "-" and "√" are used as examples to describe the status of subtasks and the results of molecular experiments, those skilled in the art will appreciate that this disclosure is not limited to these examples. In fact, users can flexibly set the labels for different subtask statuses and different molecular experiment results based on their personal preferences and / or actual application scenarios.

[0089] The disclosed embodiment also provides an operation management device for a molecular test. Figure 8 FIG. 1 is a block diagram of a molecular test operation management device according to an embodiment of the present disclosure. Figure 8 As shown, the molecular test operation management device 800 may include:

[0090] An experimental prediction module 801 is configured to, upon detecting a triggering operation of a start control for a target project, perform an experimental prediction for each candidate ligand and receptor in the target project, and obtain an experimental result, wherein the experimental prediction includes at least one molecular experiment, each of the molecular experiments includes at least one subtask performed in sequence, the subtasks including molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis, and the experimental result includes a subresult of each subtask performed in each molecular experiment;

[0091] A first display module 802, configured to display an operation management interface based on the test results, wherein the operation management interface displays the operation results of each molecular test and all subtasks sequentially executed from the start to the end of the molecular test, wherein the operation results are success or failure;

[0092] The second display module 803 is configured to display a result interface when a trigger operation for a subtask in the operation management interface is detected, and the result interface displays the subresults of the subtask.

[0093] In this way, the test prediction module can perform test prediction for each candidate ligand and receptor in the target project when a trigger operation of the start control for the target project is detected, and the test results can be obtained, wherein the test prediction includes at least one molecular test, and each molecular test includes at least one subtask executed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The test results include the subresults of each subtask executed in each molecular test; the operation management interface can be displayed by the first display module, and the operation management interface displays the operation results of each molecular test and all subtasks executed in sequence from the start to the end of the molecular test; the result interface can be displayed by the second display module when a trigger operation for a subtask in the operation management interface is detected, and the result interface displays the subresults of the subtask. In the entire test prediction process, the user needs to perform few and simple operations, so that the user can conveniently, intuitively and quickly realize the operation management of the molecular test through simple operations, and it is convenient for the user to view the subresults of the subtask according to the operation management interface, which helps to quickly screen out effective drug candidate ligands, greatly shorten the new drug development process, and reduce the risk of new drug failure.

[0094] In one possible implementation, the operation management interface displays an operation schematic diagram; the operation management interface displayed based on the test results includes: determining the operation results of each molecular test and all subtasks performed by each molecular test based on the test results; constructing an operation path corresponding to each molecular test based on all subtasks and the receptor of each molecular test, the operation path including a plurality of nodes connected in sequence, the plurality of nodes sequentially representing the receptor used by the molecular test and each subtask that has been executed in sequence; forming an operation schematic diagram using the constructed operation path and the operation results, and displaying the operation schematic diagram in the operation management interface, the last node of each operation path in the operation schematic diagram also being used to represent the corresponding operation result of the molecular test. In this way, constructing an operation schematic diagram using all subtasks and operation results performed by the molecular test facilitates the user to intuitively obtain the operation status of the molecular test, and in the event of a molecular test failure, can intuitively determine at which subtask the current test is stopped.

[0095] In one possible implementation, the operating results of each molecular test and all subtasks executed by each molecular test are determined based on the test results, including: if the molecular test includes one subtask, the subresult obtained by executing the subtask is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and each subtask is successfully executed, success is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and some of the subtasks are executed, failure is used as the operating result of the molecular test. In this way, the operating status of the molecular test is determined based on the execution status of the molecular test subtasks, which facilitates the intuitive display of the operating status of the molecular test in the subsequent operation management interface.

[0096] In one possible implementation, the device further includes: a move module configured to change the position of the operation diagram in the operation management interface upon detecting a move operation on the operation diagram; and / or a zoom module configured to enlarge or reduce the display size of the operation diagram upon detecting a zoom operation on the operation diagram. In this way, by performing a move operation on a specific node, the user can drag the node to a desired position, which is simple to operate. Alternatively, by performing a move operation on the entire operation diagram, the user can drag the entire operation diagram to a desired position, which is simple to operate.

[0097] In one possible implementation, the device further includes: an experimental information input module, wherein the experimental information input module is configured to, upon detecting a trigger operation for a free energy perturbation control, display an initial interface for operation management of experimental prediction, wherein the initial interface displays at least one optional item; upon determining the target project from the at least one optional item according to the selection operation, display an experimental information input prompt for the target project, wherein the experimental information input prompt displays a plurality of experimental parameter input boxes and the startup control, wherein different experimental parameter input boxes are used to input different experimental parameters, wherein the experimental parameters include at least one of a receptor name, a receptor file recording a receptor structure, automatic operation, and an operation name; and upon detecting an input operation for each of the experimental parameter input boxes, displaying the target experimental parameters determined for the target project in the experimental information input prompt. In this way, upon determining the target project, the target experimental parameters for the target project input by the user are obtained by displaying the experimental information input prompt, so that the molecular experiment can be performed under the target experimental parameters desired by the user.

[0098] In a possible implementation, when a trigger operation of a start control for a target project is detected, a test prediction is performed for each candidate ligand and receptor in the target project to obtain a test result, including: when a trigger operation of a start control for a target project is detected, the molecular test is run according to the target test parameters determined for the target project to obtain the test result; the operation management interface displays operation information; the operation management interface displayed based on the test result further includes: constructing a run list according to the target project, the each candidate ligand, the receptor, and the operation name, the run list representing the operation information. In this way, molecular tests can be performed under the target test parameters desired by the user, and by displaying the run list in the operation management interface, the user can intuitively obtain the operation information of each molecular test.

[0099] In one possible implementation, the device further includes: a browsing module, wherein the browsing module is configured to display the operation management interface according to the test results predicted by the historical test when a trigger operation of the browsing control for the target project is detected, wherein the browsing control is set on the initial interface for the operation management of the molecular test and / or the result interface corresponding to the subtask; and / or a switching module, wherein the switching module is configured to hide or display the operation path in the operation schematic when a trigger operation of the switching control for the target project is detected, wherein the switching control is set on the operation management interface. In this way, by detecting the trigger operation of the browsing control, relevant information of the molecular test run for the target project can be browsed quickly and conveniently; by detecting the trigger operation of the switching control, it is convenient for users to customize the display or hiding of part of the molecular test.

[0100] In one possible implementation, the apparatus further includes: a suspension module configured to, upon detecting a suspension operation for the molecular assay, display the subtask as being in a suspended state at a node representing the subtask corresponding to the suspension operation in the execution path corresponding to the molecular assay; and / or a pending processing module configured to, upon detecting a subtask in the molecular assay as being in a pending state, display the subtask as being in a pending state at a node representing the subtask in the execution path corresponding to the molecular assay. In this way, by marking the execution status at the subtask node, the user can intuitively obtain the current execution status of the molecular assay.

[0101] In some embodiments, the functions or modules included in the device provided by the embodiments of the present disclosure can be used to execute the method described in the above method embodiments. The specific implementation can refer to the description of the above method embodiments. For the sake of brevity, it will not be repeated here.

[0102] An embodiment of the present disclosure also proposes an operation management device for a molecular experiment, comprising: a processor; a memory for storing processor-executable instructions; wherein the processor is configured to implement the above-mentioned operation management method for the molecular experiment when executing the instructions stored in the memory.

[0103] In some embodiments, the functions or modules included in the molecular test operation management device provided in the embodiments of the present disclosure can be used to execute the method described in the above method embodiment. Its specific implementation can refer to the description of the above molecular test operation management method embodiment. For the sake of brevity, it will not be repeated here.

[0104] The present disclosure also provides a computer-readable storage medium having computer program instructions stored thereon, which, when executed by a processor, implement the above-mentioned molecular test operation management method. The computer-readable storage medium can be volatile or non-volatile computer-readable storage medium.

[0105] In some embodiments, the functions or modules contained in the computer-readable storage medium provided in the embodiments of the present disclosure can be used to execute the method described in the above method embodiment. Its specific implementation can refer to the description of the above molecular test operation management method embodiment. For the sake of brevity, it will not be repeated here.

[0106] An embodiment of the present disclosure also provides a computer program product, including computer-readable code, or a non-volatile computer-readable storage medium carrying computer-readable code. When the computer-readable code runs in a processor of an electronic device, the processor in the electronic device executes the above-mentioned molecular test operation management method.

[0107] In some embodiments, the functions or modules included in the computer program product provided by the embodiments of the present disclosure can be used to execute the method described in the above method embodiment. Its specific implementation can refer to the description of the above molecular test operation management method embodiment. For the sake of brevity, it will not be repeated here.

[0108] Figure 9 1900 is a block diagram showing an apparatus for executing a method for managing a molecular test according to an embodiment of the present disclosure. For example, apparatus 1900 may be provided as a server or terminal device. Figure 9 The apparatus 1900 includes a processing component 1922, which further includes one or more processors, and a memory resource represented by a memory 1932 for storing instructions, such as an application, that can be executed by the processing component 1922. The application stored in the memory 1932 may include one or more modules, each corresponding to a set of instructions. In addition, the processing component 1922 is configured to execute the instructions to perform the above-described method.

[0109] The device 1900 may also include a power supply component 1926 configured to perform power management of the device 1900, a wired or wireless network interface 1950 configured to connect the device 1900 to a network, and an input / output interface 1958 (I / O interface). The device 1900 may operate based on an operating system stored in the memory 1932, such as Windows Server 2003. TM , MacOS X TM , Unix TM ,Linux TM , FreeBSD TM or similar.

[0110] In an exemplary embodiment, a non-volatile computer-readable storage medium is also provided, such as a memory 1932 including computer program instructions that can be executed by the processing component 1922 of the apparatus 1900 to perform the above-described method.

[0111] The present disclosure may be a system, method and / or computer program product. The computer program product may include a computer-readable storage medium carrying computer-readable program instructions for causing a processor to implement various aspects of the present disclosure.

[0112] A computer-readable storage medium can be a tangible device that can hold and store instructions for use by an instruction execution device. A computer-readable storage medium can be, for example, but not limited to, an electrical storage device, a magnetic storage device, an optical storage device, an electromagnetic storage device, a semiconductor storage device, or any suitable combination thereof. More specific examples (a non-exhaustive list) of computer-readable storage media include: a portable computer disk, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), a static random access memory (SRAM), a portable compact disc read-only memory (CD-ROM), a digital versatile disk (DVD), a memory stick, a floppy disk, a mechanical encoding device, such as a punch card or a raised structure in a groove on which instructions are stored, and any suitable combination thereof. As used herein, a computer-readable storage medium is not to be construed as a transient signal per se, such as a radio wave or other freely propagating electromagnetic wave, an electromagnetic wave propagating through a waveguide or other transmission medium (e.g., a light pulse through a fiber optic cable), or an electrical signal transmitted through an electrical wire.

[0113] The computer-readable program instructions described herein can be downloaded from a computer-readable storage medium to each computing / processing device, or downloaded to an external computer or external storage device via a network, such as the Internet, a local area network, a wide area network, and / or a wireless network. The network can include copper transmission cables, fiber optic transmission, wireless transmission, routers, firewalls, switches, gateway computers, and / or edge servers. The network adapter card or network interface in each computing / processing device receives the computer-readable program instructions from the network and forwards the computer-readable program instructions to be stored in the computer-readable storage medium in each computing / processing device.

[0114] The computer program instructions for performing the operations of the present disclosure may be assembly instructions, instruction set architecture (ISA) instructions, machine instructions, machine-dependent instructions, microcode, firmware instructions, state setting data, or source code or object code written in any combination of one or more programming languages, including object-oriented programming languages ​​such as Smalltalk, C++, and conventional procedural programming languages ​​such as "C" language or similar programming languages. Computer-readable program instructions may be executed entirely on a user's computer, partially on a user's computer, as an independent software package, partially on a user's computer, partially on a remote computer, or entirely on a remote computer or server. In the case of a remote computer, the remote computer may be connected to the user's computer via any type of network, including a local area network (LAN) or a wide area network (WAN), or may be connected to an external computer (e.g., utilizing an Internet service provider to connect via the Internet). In some embodiments, an electronic circuit, such as a programmable logic circuit, a field programmable gate array (FPGA), or a programmable logic array (PLA), may be personalized by utilizing the state information of the computer-readable program instructions. The electronic circuit may execute the computer-readable program instructions, thereby realizing various aspects of the present disclosure.

[0115] Various aspects of the present disclosure are described herein with reference to flowcharts and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the present disclosure. It should be understood that each block of the flowcharts and / or block diagrams, and combinations of blocks in the flowcharts and / or block diagrams, can be implemented by computer-readable program instructions.

[0116] These computer-readable program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, or other programmable data processing device, thereby producing a machine, so that when these instructions are executed by the processor of the computer or other programmable data processing device, a device is generated that implements the functions / actions specified in one or more blocks in the flowchart and / or block diagram. These computer-readable program instructions can also be stored in a computer-readable storage medium, where these instructions cause the computer, programmable data processing device, and / or other device to operate in a specific manner. Thus, the computer-readable medium storing the instructions comprises an article of manufacture that includes instructions for implementing various aspects of the functions / actions specified in one or more blocks in the flowchart and / or block diagram.

[0117] Computer-readable program instructions may also be loaded onto a computer, other programmable data processing apparatus, or other device so that a series of operational steps are performed on the computer, other programmable data processing apparatus, or other device to produce a computer-implemented process, thereby causing the instructions executed on the computer, other programmable data processing apparatus, or other device to implement the functions / actions specified in one or more blocks in the flowchart and / or block diagram.

[0118] The flow charts and block diagrams in the accompanying drawings show the possible architecture, functions and operations of the systems, methods and computer program products according to multiple embodiments of the present disclosure. In this regard, each box in the flow chart or block diagram can represent a part of a module, program segment or instruction, and the part of the module, program segment or instruction contains one or more executable instructions for realizing the prescribed logical function. In some alternative implementations, the functions marked in the box can also occur in a sequence different from that marked in the accompanying drawings. For example, two consecutive boxes can actually be executed substantially in parallel, and they can sometimes be executed in the opposite order, depending on the functions involved. It should also be noted that each box in the block diagram and / or flow chart, and the combination of the boxes in the block diagram and / or flow chart can be implemented by a dedicated hardware-based system that performs the prescribed function or action, or can be implemented by a combination of dedicated hardware and computer instructions.

[0119] While various embodiments of the present disclosure have been described above, the foregoing description is intended to be illustrative, non-exhaustive, and not limited to the disclosed embodiments. Many modifications and variations will be apparent to those skilled in the art without departing from the scope and spirit of the described embodiments. The terminology used herein is selected to best explain the principles of the embodiments, their practical applications, or technological improvements in the marketplace, or to enable others skilled in the art to understand the embodiments disclosed herein.

Claims

1. A method for managing the operation of a molecular test, characterized in that: include: When a trigger operation of a start control for a target project is detected, an experimental prediction is performed for each candidate ligand and receptor in the target project to obtain an experimental result, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask performed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The molecular posture screening is used to screen out a preferred conformation from multiple molecular conformations of each candidate ligand, the intermolecular force field analysis is used to generate force field parameters between each candidate ligand and the receptor, the intermolecular relationship analysis is used to construct an intermolecular interaction relationship diagram, the free energy calculation is used to calculate relative binding free energy, and the free energy analysis is used to infer the binding ability of the actual compound and the protein based on the calculation result of the relative binding free energy. The experimental result includes the subresult of each subtask performed in each molecular experiment; Displaying an operation management interface based on the test results, wherein the operation management interface displays the operation results of each molecular test and all subtasks executed sequentially from the start to the end of the molecular test, and the operation results are success or failure; When a trigger operation for a subtask in the operation management interface is detected, a result interface is displayed, wherein the result interface displays a subresult of the subtask; Among them, the operation management interface displays an operation schematic diagram; the operation management interface displayed based on the test results includes: determining the operation results of each molecular test and all subtasks performed by each molecular test based on the test results; constructing an operation path corresponding to each molecular test based on all subtasks and the receptor of each molecular test, the operation path including a plurality of nodes connected in sequence, the plurality of nodes sequentially representing the receptor used by the molecular test and the subtasks that have been executed in sequence; forming an operation schematic diagram with the constructed operation path and the operation results, and displaying the operation schematic diagram in the operation management interface, the last node of each operation path in the operation schematic diagram is also used to represent the operation result of the corresponding molecular test, so as to determine the subtask currently stopped at the molecular test in the event that the molecular test fails to run; Among them, according to the test results, the operating results of each molecular test and all subtasks performed by each molecular test are determined, including: if the molecular test includes one subtask, the subresult obtained by executing the subtask is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and each subtask is successfully executed, success is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and some subtasks are executed, failure is used as the operating result of the molecular test, so as to display the operating status of the molecular test in the operation management interface.

2. The method according to claim 1, characterized in that The method further comprises: When a move operation on the operation schematic diagram is detected, changing the position of the operation schematic diagram in the operation management interface; and / or, When a zooming operation on the operation schematic diagram is detected, the display size of the operation schematic diagram is enlarged or reduced.

3. The method according to claim 1, characterized in that The method further comprises: When a trigger operation for a free energy perturbation control is detected, an initial interface for operation management of the test prediction is displayed, wherein at least one optional item is displayed in the initial interface; When the target project is determined from the at least one selectable project according to the selection operation, a test information input prompt for the target project is displayed, wherein the test information input prompt includes a plurality of test parameter input boxes and the start control, and different test parameter input boxes are used to input different test parameters, wherein the test parameters include at least one of a receptor name, a receptor file recording a receptor structure, automatic operation, and an operation name; According to the input operation detected for each of the test parameter input boxes, the determined target test parameters for the target item are displayed in the test information input prompt.

4. The method according to claim 3, characterized in that The method comprises: performing a test prediction for each candidate ligand and receptor in the target project when a triggering operation of the start control for the target project is detected to obtain a test result, comprising: running the molecular test according to the target test parameters determined for the target project when a triggering operation of the start control for the target project is detected to obtain the test result; The operation management interface displays operation information; the operation management interface displayed based on the test results also includes: constructing an operation list based on the target project, the selected ligands, the receptor, and the operation name, and the operation list represents the operation information.

5. The method according to claim 1, wherein The method further comprises: When a triggering operation of a browsing control for the target project is detected, the operation management interface is displayed according to the test results predicted by the historically run tests, wherein the browsing control is set on the initial interface for the operation management of the molecular test and / or the result interface corresponding to the subtask; and / or, When a triggering operation of a switching control for the target item is detected, the operation path in the operation schematic diagram is hidden or displayed, wherein the switching control is set in the operation management interface.

6. The method according to claim 1, characterized in that The method further comprises: In the case where a stop operation for the molecular test is detected, at a node representing a subtask corresponding to the stop operation in the running path corresponding to the molecular test, the subtask is displayed as being in a stop state; and / or, When it is detected that a subtask in the molecular experiment is in a pending state, the subtask is displayed in a pending state at a node representing the subtask in the running path corresponding to the molecular experiment.

7. A molecular test operation management device, characterized in that: include: An experimental prediction module, wherein the experimental prediction module is configured to perform experimental prediction for each candidate ligand and receptor in the target project when a trigger operation of a start control for the target project is detected, and obtain an experimental result, wherein the experimental prediction includes at least one molecular experiment, and each molecular experiment includes at least one subtask performed in sequence, and the subtasks include molecular posture screening, intermolecular force field analysis, intermolecular relationship analysis, free energy calculation, and free energy analysis. The molecular posture screening is used to screen out a preferred conformation from multiple molecular conformations of each candidate ligand, the intermolecular force field analysis is used to generate force field parameters between each candidate ligand and the receptor, the intermolecular relationship analysis is used to construct an intermolecular interaction relationship diagram, the free energy calculation is used to calculate relative binding free energy, and the free energy analysis is used to infer the binding ability of the actual compound and the protein based on the calculated result of the relative binding free energy. The experimental result includes the subresult of each subtask performed in each molecular experiment; a first display module configured to display an operation management interface based on the test results, wherein the operation management interface displays the operation results of each molecular test and all subtasks sequentially executed from the start to the end of the molecular test, wherein the operation results are success or failure; a second display module, configured to display a result interface when a trigger operation for a subtask in the operation management interface is detected, wherein the result interface displays a subresult of the subtask; Among them, the operation management interface displays an operation schematic diagram; the operation management interface displayed based on the test results includes: determining the operation results of each molecular test and all subtasks performed by each molecular test based on the test results; constructing an operation path corresponding to each molecular test based on all subtasks and the receptor of each molecular test, the operation path including a plurality of nodes connected in sequence, the plurality of nodes sequentially representing the receptor used by the molecular test and the subtasks that have been executed in sequence; forming an operation schematic diagram with the constructed operation path and the operation results, and displaying the operation schematic diagram in the operation management interface, the last node of each operation path in the operation schematic diagram is also used to represent the operation result of the corresponding molecular test, so as to determine the subtask currently stopped at the molecular test in the event that the molecular test fails to run; Among them, according to the test results, the operating results of each molecular test and all subtasks performed by each molecular test are determined, including: if the molecular test includes one subtask, the subresult obtained by executing the subtask is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and each subtask is successfully executed, success is used as the operating result of the molecular test; if the molecular test includes at least two subtasks and some subtasks are executed, failure is used as the operating result of the molecular test, so as to display the operating status of the molecular test in the operation management interface.

8. A molecular test operation management device, characterized in that: include: processor; a memory for storing processor-executable instructions; The processor is configured to implement the method according to any one of claims 1 to 6 when executing the instructions stored in the memory.

9. A non-volatile computer-readable storage medium having computer program instructions stored thereon, characterized in that: When the computer program instructions are executed by a processor, the method according to any one of claims 1 to 6 is implemented.

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