Display method and device for molecule enumeration

Abstract

The invention relates to a display method and device for molecular enumeration, and the method comprises the steps: carrying out the molecular enumeration based on a target frame structure in each molecule obtained through a target reaction type according to a target enumeration mode under the condition that a triggering operation of a first starting control for a target enumeration task is detected, and obtaining an enumeration result; displaying a result interface based on the enumeration result; and under the condition of detecting a trigger operation of a second starting control for a target screening task, screening from all the first molecules according to a target screening condition indicated by the target screening task to obtain a screening result, and updating the result interface based on the screening result. According to the invention, a complex enumeration calculation and screening process can be converted into visual interaction experience, so that a researcher can quickly grasp molecular population characteristics and focus on high-quality candidate compounds.

Description

Technical Field

[0001] This disclosure relates to the field of molecular display technology, and more particularly to a display method and apparatus for molecular enumeration. Background Technology

[0002] In reaction-based compound structure generation, a pre-constructed library of reaction compounds, based on rules, can produce higher novelty and diversity within just a few generations compared to atom-based methods, while requiring less computation. Reaction-based methods significantly alter the structure during compound generation. A comprehensive library of reaction compounds can also enumerate approximate analogs of reference compounds, enabling localized exploration of the chemical space and aiding in subsequent drug design. However, there is currently a lack of a visualization scheme that can transform the complex enumeration and screening process into a visual, interactive experience, allowing researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds. Summary of the Invention

[0003] In view of this, this disclosure proposes a visualization method and apparatus for molecular enumeration, which can transform the complex enumeration calculation and screening process into a visual interactive experience, enabling researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds.

[0004] According to one aspect of this disclosure, a method for displaying molecular enumeration is provided, the method comprising: upon detecting a trigger operation of a first initiation control for a target enumeration task, performing molecular enumeration based on a target framework structure among molecules obtained through a target reaction type, according to a target enumeration method, to obtain an enumeration result, the enumeration result including at least one first molecule, the target enumeration task indicating the target reaction type, the target enumeration method, and the target framework structure; displaying a result interface based on the enumeration result, the result interface including a first region and a second region, the first region displaying the structural formula and physicochemical properties of each first molecule, the second region displaying a result diagram indicating the distribution of all first molecules in two physicochemical properties; upon detecting a trigger operation of a second initiation control for a target screening task, selecting screening results from all first molecules according to the target screening conditions indicated by the target screening task, and updating the result interface based on the screening results, the screening results including at least one second molecule.

[0005] In this way, the structured interactive process and multi-dimensional results presentation significantly improve the efficiency and intuitiveness of molecular design in application scenarios such as drug discovery. It can transform the complex enumeration calculation and screening process into a visual interactive experience, allowing researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds.

[0006] In one possible implementation, the method further includes: upon detecting a trigger operation on the molecular enumeration control, displaying an enumeration settings interface for molecular enumeration, the enumeration settings interface displaying the first launch control and an enumeration input prompt for the target enumeration task, the enumeration input prompt displaying multiple first input boxes, different first input boxes being used to input different enumeration parameters, the enumeration parameters including at least one of enumeration method, framework structure, reaction type, reaction center, database, and running strategy; based on the detected input operations on each of the first input boxes, displaying the determined enumeration input for the target enumeration task in the enumeration input prompt, so as to perform the molecular enumeration based on the enumeration input when the first launch control is detected to be triggered.

[0007] Thus, this method provides an interface design after the molecular enumeration control is triggered. Through structured parameter input and visual guidance, it significantly reduces the operational threshold for exploring complex chemical spaces, while ensuring the accuracy and repeatability of the enumeration process. It can transform the configuration of key enumeration parameters in drug discovery into an intuitive interactive process, enabling researchers to quickly define enumeration tasks that meet the feasibility of synthesis and project requirements.

[0008] In one possible implementation, the method further includes: upon determining that input operations for all first input boxes have been completed, displaying optional input prompts in the enumeration settings interface, the optional input prompts displaying multiple second input boxes, different second input boxes being used to input different filtering parameters, the filtering parameters including at least one of three-dimensional shape similarity, electrostatic potential similarity framework structure, and pharmacophore error; based on the detected input operations for each second input box, displaying determined optional inputs for the target enumeration task in the optional input prompts, so as to perform the molecular enumeration based on the enumeration inputs and the optional inputs when the first start control is triggered.

[0009] In this way, by embedding optional input settings during the enumeration process, specifically the configuration of three-dimensional screening parameters, an integrated drug discovery workflow of enumeration and screening can be realized, which significantly improves the quality and screening efficiency of the virtual molecular library. It organically integrates the independent steps of generating and filtering molecules in the traditional process, and uses three-dimensional shape and pharmacophore features to remove invalid molecules in advance, thus solving the core contradiction of data explosion and scarcity of high-quality molecules in virtual screening.

[0010] In one possible implementation, the plurality of first input boxes include a method input box, a structure input box, a reaction input box, a database input box, and a running strategy input box, and the display state of each first input box includes an editable state and a non-editable state; wherein, the method further includes: when a trigger operation for the molecular enumeration control is detected, displaying the method input box in the editable state and the remaining first input boxes in the plurality of first input boxes in the non-editable state in the enumeration settings interface, wherein the method input box displays at least one optional enumeration method; when the target enumeration method is determined from the at least one optional enumeration method according to a first selection operation, switching the display state of the structure input box from the non-editable state to the editable state and displaying it, wherein the structure input box displays at least one optional frame structure; and when the target box is determined from the at least one optional frame structure according to a second selection operation. In the case of a frame structure, the display state of the reaction input box is switched from the non-editable state to the editable state and displayed, and the reaction input box displays at least one selectable reaction type; if a target reaction type is determined from the at least one selectable reaction type according to a third selection operation, at least one selectable reaction center existing in the target frame structure is displayed; if a target reaction center is determined from the at least one selectable reaction center according to a fourth selection operation, the display state of the database input box is switched from the non-editable state to the editable state and displayed, and the database input box displays at least one selectable database; if a target database is determined from the at least one selectable database according to a fifth selection operation, the display state of the running strategy input box is switched from the non-editable state to the editable state and displayed, and the running strategy input box displays at least one of molecular weight range and heavy atom number range.

[0011] In this way, by providing an interactive process based on a sequential unlocking mechanism (enumeration method → ​​framework structure → reaction type → database → running strategy), following the scientific logical order of molecular enumeration, configuration conflicts caused by reverse operations such as "selecting the reaction type first and then the framework" are fundamentally avoided, providing a better visual interactive experience.

[0012] In one possible implementation, the structure input box further displays a structured editing area, and the reaction input box further displays a reaction addition area; wherein, the method further includes: upon detecting a first input operation on the structured editing area, taking the input frame structure as the target frame structure, and switching the display state of the reaction input box from the non-editable state to the editable state and displaying it; upon detecting a second input operation on the reaction addition area, taking the input reaction type as the target reaction type, and displaying at least one optional reaction center present in the target frame structure.

[0013] This allows users to customize their ideal structural framework through the structured editing area and add reaction types through the reactive addition area.

[0014] In one possible implementation, the method further includes: upon detecting a trigger operation on a molecular screening control, displaying a screening settings area for molecular screening, the screening settings area displaying sub-controls for each screening method; upon detecting a trigger operation on a sub-control, displaying a screening input prompt for the corresponding screening method, the screening input prompt displaying a second start control and a third input box for inputting setting parameters for the screening method; upon detecting an input operation on the third input box, determining the target screening condition based on the input setting parameters for the screening method, and displaying the target screening condition in the screening input prompt, so as to obtain the screening result from all first molecules according to the target screening condition when the second start control is detected to be triggered.

[0015] In this way, the multi-dimensional screening logic is transformed into a visual configuration process, enabling researchers to quickly combine complex screening strategies and accurately locate candidate compounds that meet research needs, providing a flexible and efficient tool for molecular screening in drug discovery.

[0016] In one possible implementation, updating the result interface based on the screening results includes: updating the structural formulas, physicochemical properties, and result diagrams of all first molecules originally displayed on the result interface to the structural formulas, physicochemical properties, and result diagrams of all second molecules, and displaying the screening items corresponding to the target screening conditions used in the current screening in the result interface; and / or, the result interface displays at least one historical screening item, each of the historical screening items having corresponding screening conditions; wherein, the method further includes: when a target screening item is determined from the at least one historical screening item according to the sixth selection operation, performing molecular screening according to the screening conditions corresponding to the target screening item, obtaining the corresponding screening results, and updating the result interface.

[0017] In this way, the dynamic updating mechanism of molecular screening results significantly improves the intuitiveness and decision-making efficiency of molecular screening in drug discovery through real-time linkage of the results interface and explicit presentation of screening conditions. It forms a closed loop between screening operations and result feedback, allowing researchers to immediately perceive the impact of screening conditions on molecular population characteristics, accelerating the transformation process from data to insights. Furthermore, by calling historical screening items with one click, users can quickly reproduce their previous screening logic, avoiding the need to repeatedly configure complex conditions. In addition, a visual screening strategy library is formed through historical screening items, allowing new users to quickly get started with projects by reusing historical screening conditions.

[0018] In one possible implementation, the first area displays a sorting control for each of the physicochemical properties, at least one first option, each first option including the structural formula of a target molecule and each physicochemical property. The result graph displays a horizontal axis input box, a vertical axis input box, and at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule. The horizontal axis input box and the vertical axis input box are respectively used to input physicochemical properties. The method further includes at least one of the following operations: upon detecting a trigger operation of the sorting control for the physicochemical properties, displaying each of the first options in the first area in a first order, the first order being determined based on the physicochemical properties of all the first molecules displayed in the first area; and determining from the at least one first option according to a seventh selection operation. In the case of a target option, the target option is highlighted in the first area, and the marker of the target molecule corresponding to the target option is highlighted in the result image; if a target marker is determined from at least one marker according to the eighth selection operation, the target marker is highlighted in the result image, and the first option of the target molecule corresponding to the target marker is highlighted in the first area; if a trigger operation is detected for a marker in the result image, information prompts for the target molecule corresponding to the marker are highlighted in the result image, the information prompts including at least one of structural formula and physicochemical properties; if the current two physicochemical properties are determined according to the input operations for the horizontal axis input box and the input operations for the vertical axis input box, the result image is updated based on the current two physicochemical properties.

[0019] In this way, the molecular rearrangement mechanism, which provides an instant response through the physicochemical property ranking function, significantly improves the efficiency of molecular population characteristic analysis, enabling researchers to quickly identify molecules with extreme physicochemical properties and grasp the overall distribution pattern. Furthermore, the interactive linkage from the molecular enumeration list to the result image achieves a precise correspondence between microstructure and macroscopic distribution, significantly improving the efficiency and depth of structure-activity relationship analysis in drug discovery. Moreover, the interactive linkage from the result icon to the molecular enumeration list achieves a seamless connection between "visual positioning and structured viewing" in the molecular screening process, significantly improving the intuitiveness and efficiency of structure-activity relationship analysis. This breaks the disconnect between data visualization and detailed viewing in traditional tools, allowing researchers to quickly establish a cognitive understanding of the correlation between molecular structure, physicochemical properties, and distribution characteristics.

[0020] In one possible implementation, the first area displays at least one first option, each first option including the structural formula and various physicochemical properties of the target molecule; the result image displays at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule; the result interface displays a collection control and a selection control; wherein the method further includes at least one of the following operations: upon detecting a trigger operation on the collection control, displaying a new collection control for each number of molecules, each number of molecules including the current number of target molecules, the number of currently highlighted target molecules, the number of currently unhighlighted target molecules, and the number of currently highlighted target molecules with information prompts; upon detecting a trigger operation on the new collection control, saving the target molecules corresponding to the number of molecules in the new collection control as a collection; upon detecting a trigger operation on the selection control, displaying a molecule selection prompt, the molecule selection prompt including a third start control and multiple fourth input boxes, the multiple fourth input boxes being used to input the number of molecules and the molecule selection method; upon detecting a trigger operation on the third start control, highlighting the selected molecules in the first area and / or the result image according to the input number of molecules and the molecule selection method.

[0021] Thus, the molecular selection and highlighting mechanism provided by this method offers a precise and efficient interactive tool for drug discovery through customizable selection parameters and multi-region linkage visualization. Through structured selection strategies and intuitive visual feedback, it helps users quickly focus on key candidate compounds and accelerate the transformation process from data to decision.

[0022] According to another aspect of this disclosure, a display device for molecular enumeration is provided, the device comprising: a molecular enumeration module, configured to, upon detecting a trigger operation of a first activation control for a target enumeration task, enumerate molecules from among those obtained by a target reaction type indicated by the target enumeration task, according to a target enumeration method indicated by the target enumeration task, based on a target framework structure indicated by the target enumeration task, to obtain an enumeration result, the enumeration result including at least one first molecule having the target framework structure; a molecular display module, configured to display a result interface based on the enumeration result, the result interface including a first region and a second region, the first region displaying the structural formula and physicochemical properties of each first molecule, the second region displaying a result diagram indicating the distribution of all first molecules in two physicochemical properties; and a molecular screening module, configured to, upon detecting a trigger operation of a second activation control for a target screening task, screen from all first molecules according to target screening conditions indicated by the target screening task to obtain screening results, and update the result interface based on the screening results, the screening results including at least one second molecule.

[0023] In one possible implementation, the device further includes a first input module, configured to: upon detecting a trigger operation on the molecular enumeration control, display an enumeration setting interface for molecular enumeration, the enumeration setting interface displaying the first start control and an enumeration input prompt for the target enumeration task, the enumeration input prompt displaying multiple first input boxes, different first input boxes for inputting different enumeration parameters, the enumeration parameters including at least one of enumeration method, framework structure, reaction type, reaction center, database, and running strategy; and, based on the detected input operations on each of the first input boxes, display the determined enumeration input for the target enumeration task in the enumeration input prompt, so as to perform the molecular enumeration based on the enumeration input upon detecting that the first start control has been triggered.

[0024] In one possible implementation, the device further includes a second input module for: upon determining that input operations for all first input boxes have been completed, displaying optional input prompts in the enumeration settings interface, the optional input prompts displaying multiple second input boxes, different second input boxes being used to input different filtering parameters, the filtering parameters including at least one of three-dimensional shape similarity, electrostatic potential similarity framework structure, and pharmacophore error; and, based on the detected input operations for each of the second input boxes, displaying determined optional inputs for the target enumeration task in the optional input prompts, so as to perform the molecular enumeration based on the enumeration inputs and the optional inputs when the first start control is triggered.

[0025] In one possible implementation, the plurality of first input boxes include a method input box, a structure input box, a reaction input box, a database input box, and a running strategy input box, and the display state of each first input box includes an editable state and a non-editable state; wherein, the device further includes a first display module, configured to: upon detecting a trigger operation on the molecular enumeration control, display the method input box in the editable state and the remaining first input boxes in the plurality of first input boxes in the non-editable state in the enumeration setting interface, wherein the method input box displays at least one optional enumeration method; upon determining the target enumeration method from the at least one optional enumeration method according to a first selection operation, switch the display state of the structure input box from the non-editable state to the editable state and display it, wherein the structure input box displays at least one optional frame structure; upon determining the target enumeration method from the at least one optional frame structure according to a second selection operation... In the case of the target framework structure, the display state of the reaction input box is switched from the non-editable state to the editable state and displayed, and the reaction input box displays at least one optional reaction type; if the target reaction type is determined from the at least one optional reaction type according to the third selection operation, at least one optional reaction center existing in the target framework structure is displayed; if the target reaction center is determined from the at least one optional reaction center according to the fourth selection operation, the display state of the database input box is switched from the non-editable state to the editable state and displayed, and the database input box displays at least one optional database; if the target database is determined from the at least one optional database according to the fifth selection operation, the display state of the running strategy input box is switched from the non-editable state to the editable state and displayed, and the running strategy input box displays at least one of molecular weight range and heavy atom number range.

[0026] In one possible implementation, the structure input box further displays a structure editing area, and the reaction input box further displays a reaction addition area; wherein, the device further includes a second display module, configured to: upon detecting a first input operation on the structure editing area, use the input frame structure as the target frame structure, and switch the display state of the reaction input box from the non-editable state to the editable state and display it; upon detecting a second input operation on the reaction addition area, use the input reaction type as the target reaction type, and display at least one optional reaction center present in the target frame structure.

[0027] In one possible implementation, the device further includes a third input module, configured to: upon detecting a trigger operation on a molecular screening control, display a screening settings area for molecular screening, the screening settings area displaying sub-controls for each screening method; upon detecting a trigger operation on a sub-control, display a screening input prompt for the corresponding screening method, the screening input prompt displaying a second start control and a third input box for inputting setting parameters for the screening method; upon detecting an input operation on the third input box, determine the target screening condition based on the input setting parameters for the screening method, and display the target screening condition in the screening input prompt, so as to obtain the screening result from all first molecules according to the target screening condition when the second start control is detected to be triggered.

[0028] In one possible implementation, updating the result interface based on the screening results includes: updating the structural formulas, physicochemical properties, and result diagrams of all first molecules originally displayed on the result interface to the structural formulas, physicochemical properties, and result diagrams of all second molecules, and displaying the screening items corresponding to the target screening conditions used in the current screening in the result interface; and / or, the result interface displays at least one historical screening item, each of the historical screening items having corresponding screening conditions; wherein, the device further includes a first screening module, used for: when a target screening item is determined from the at least one historical screening item according to a sixth selection operation, performing molecular screening according to the screening conditions corresponding to the target screening item, obtaining the corresponding screening results, and updating the result interface.

[0029] In one possible implementation, the first area displays a sorting control for each of the physicochemical properties, at least one first option, each first option including the structural formula of a target molecule and each physicochemical property. The result graph displays a horizontal axis input box, a vertical axis input box, and at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule. The horizontal axis input box and the vertical axis input box are respectively used to input physicochemical properties. The device further includes a third display module for performing at least one of the following operations: upon detecting a trigger operation of the sorting control for physicochemical properties, displaying each of the first options in the first area in a first order, the first order being determined based on the physicochemical properties of all the first molecules displayed in the first area; and upon a seventh selection operation, displaying each of the at least one first option in the first area in a third display module. When a target option is identified from the options, the target option is highlighted in the first area, and the marker of the target molecule corresponding to the target option is highlighted in the result image; when a target marker is identified from at least one marker according to the eighth selection operation, the target marker is highlighted in the result image, and the first option of the target molecule corresponding to the target marker is highlighted in the first area; when a trigger operation is detected for a marker in the result image, information prompts for the target molecule corresponding to the marker are highlighted in the result image, the information prompts including at least one of structural formula and physicochemical properties; when two current physicochemical properties are determined based on input operations for the horizontal axis input box and input operations for the vertical axis input box, the result image is updated based on the two current physicochemical properties.

[0030] In one possible implementation, the first area displays at least one first option, each first option including the structural formula and various physicochemical properties of the target molecule; the result image displays at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule; the result interface displays a collection control and a selection control; wherein, the device further includes a fourth display module for performing at least one of the following operations: upon detecting a trigger operation on the collection control, displaying a new collection control for each molecule quantity, each molecule quantity including the current number of target molecules, the currently highlighted number of target molecules, and the currently unhighlighted number of target molecules. The system displays the number of target molecules and the number of target molecules currently highlighted with information prompts. Upon detecting a trigger operation on the newly created control for the set, it saves the target molecules corresponding to the number of molecules in the newly created control as a set. Upon detecting a trigger operation on the selection control, it displays a molecule selection prompt, which includes a third launch control and multiple fourth input boxes for inputting the number of molecules and the molecule selection method. Upon detecting a trigger operation on the third launch control, it highlights the selected molecules in the first area and / or the result image based on the input number of molecules and the molecule selection method.

[0031] According to another aspect of this disclosure, a demonstration apparatus is provided, including a memory, a processor, and a computer program stored in the memory, wherein the processor executes the computer program to implement the steps of the above-described method.

[0032] According to another aspect of this disclosure, a non-volatile computer-readable storage medium is provided, on which a computer program is stored, which, when executed by a processor, implements the steps of the above-described method.

[0033] According to another aspect of this disclosure, a computer program product is provided, including a computer program or a non-volatile computer-readable storage medium carrying the computer program, wherein the computer program, when executed by a processor, implements the steps of the above-described method.

[0034] Other features and aspects of this disclosure will become clear from the following detailed description of exemplary embodiments with reference to the accompanying drawings. Attached Figure Description

[0035] The accompanying drawings, which are included in and form part of this specification, illustrate exemplary embodiments, features, and aspects of this disclosure together with the specification and serve to explain the principles of this disclosure.

[0036] Figure 1 A flowchart illustrating the demonstration method provided in the embodiments of this disclosure is shown.

[0037] Figures 2 to 24 This diagram illustrates the interface in the demonstration method provided in the embodiments of this disclosure.

[0038] Figure 25 A block diagram of a demonstration device provided in an embodiment of this disclosure is shown. Detailed Implementation

[0039] Various exemplary embodiments, features, and aspects of this disclosure will now be described in detail with reference to the accompanying drawings. The same reference numerals in the drawings denote elements that have the same or similar functions. Although various aspects of the embodiments are shown in the drawings, they are not necessarily drawn to scale unless specifically indicated otherwise.

[0040] As used herein, the terms “comprising,” “including,” “having,” or variations thereof are open-ended and include one or more of the stated features, integrals, elements, steps, components, or functions, but do not exclude the presence or addition of one or more other features, integrals, elements, steps, components, functions, or groups thereof.

[0041] When an element is referred to as “connected,” “coupled,” “responding,” or a variation thereof relative to another element, it may be directly connected, coupled, or responding to another element, or there may be an intermediate element present.

[0042] Although the terms first, second, third, etc., may be used herein to describe various elements / operations, these elements / operations should not be limited by these terms. These terms are only used to distinguish one element / operation from another. Therefore, without departing from the teachings of the inventive concept, a first element / operation in some embodiments may be referred to as a second element / operation in other embodiments.

[0043] The term “exemplary” as used herein means “serving as an example, embodiment, or illustration.” Any embodiment illustrated herein as “exemplary” is not necessarily to be construed as superior to or better than other embodiments.

[0044] Furthermore, to better illustrate this disclosure, numerous specific details are set forth in the following detailed description. Those skilled in the art will understand that this disclosure can be practiced without certain specific details. In some instances, methods, means, components, and circuits well known to those skilled in the art have not been described in detail in order to highlight the main points of this disclosure.

[0045] It should be noted that the information (including but not limited to user device information, user personal information, etc.), data (including but not limited to data used for analysis, data stored, data displayed, etc.) and signals involved in this application are all authorized by the user or fully authorized by all parties, and the collection, use and processing of related data must comply with the relevant laws, regulations and standards of the relevant regions.

[0046] To facilitate understanding of the technical solutions provided by the embodiments of this disclosure by those skilled in the art, the technical environment for implementing the technical solutions will be described below.

[0047] Drug design involves extensive molecular enumeration of known small molecules. These newly generated molecules are then screened to identify those of interest, which can be used for subsequent experiments such as molecular posture screening, intermolecular force field analysis, intermolecular interaction analysis, free energy calculation, and free energy analysis. Currently, there is a lack of a visualization solution that can transform the complex enumeration and screening process into a visual, interactive experience, allowing researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds.

[0048] To address the aforementioned technical problems, this disclosure provides a method for displaying molecular enumeration. Upon detecting a trigger operation of a first initiation control for a target enumeration task, molecular enumeration is performed on each molecule obtained through the target reaction type indicated by the target enumeration task, according to the target enumeration method indicated by the target enumeration task, based on the target framework structure indicated by the target enumeration task, to obtain enumeration results. The enumeration results include at least one first molecule with the target framework structure. A result interface is displayed based on the enumeration results. The result interface includes a first region and a second region. The first region displays the structural formula and physicochemical properties of each first molecule, and the second region displays a result graph indicating the distribution of all first molecules in terms of the two physicochemical properties. Upon detecting a trigger operation of a second initiation control for a target screening task, screening results are obtained from all first molecules according to the target screening conditions indicated by the target screening task. The result interface is updated based on the screening results. The screening results include at least one second molecule. This transforms the complex enumeration calculation and screening process into a visual interactive experience, allowing researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds.

[0049] The demonstration method of this disclosure can be executed by a terminal device or a server. The terminal device can be a user equipment (UE), mobile device, user terminal, terminal, cellular phone, cordless phone, personal digital assistant (PDA), handheld device, computing device, in-vehicle device, wearable device, or other fixed or mobile terminal. The server can include a single server or a server cluster consisting of multiple servers. The demonstration method of this application can be implemented by a processor calling computer-readable instructions stored in memory.

[0050] like Figure 1As shown, the demonstration method may include the following steps S101 to S103.

[0051] In step S101, when a trigger operation of the first start control for the target enumeration task is detected, molecular enumeration is performed on each molecule obtained through the target reaction type according to the target enumeration method and based on the target framework structure to obtain the enumeration result.

[0052] The target enumeration task can be used to indicate information such as the target enumeration method, target reaction type, and target framework structure. Users can set this information through the interface provided in this document to perform molecular enumeration based on this information (i.e., enumerating molecules with the target framework structure from multiple molecules generated by multiple chemical reactions corresponding to the target reaction type) and obtain enumeration results. The enumeration results may include at least one first molecule with the target framework structure. Specifically, the enumeration results may also include relevant information for each first molecule, which may include structural formula, substituents, and various physicochemical properties. Physicochemical properties include, but are not limited to, molecular weight, lipid-water partition coefficient (cLogP), hydrogen bond acceptor (HBA), and hydrogen bond donor (HBD). Specific physicochemical properties can be flexibly set according to actual needs, and this disclosure does not limit them.

[0053] In step S102, the result interface is displayed based on the enumeration results.

[0054] After obtaining the enumeration results, the results interface displays relevant information and a result graph for each first molecule. The result graph can be used to indicate the distribution of all first molecules in two physicochemical properties, which can be the same or different. Typically, the first result graph displayed can indicate the distribution of all first molecules in two different physicochemical properties.

[0055] The results interface may include a first region and a second region. The first region may display the structural formula and physicochemical properties of each first molecule. The second region may display a result graph indicating the distribution of all first molecules in terms of the two physicochemical properties. Specifically, the results interface can display the first and second regions through region allocation on the same page, allowing users to intuitively obtain relevant information and result graphs of the first molecules without any additional operation. Alternatively, it can also be achieved through a first control set on the results interface (see...). Figure 2 The first area is displayed based on the triggering condition of the event, and the second control (see reference) is set on the result interface. Figure 3 The second area displays the triggering conditions of the () and the pagination method can provide the maximum display of results, helping users focus on the information they are interested in.

[0056] In step S103, when a trigger operation of the second start control for the target filtering task is detected, the filtering results are obtained from all the first molecules according to the target filtering conditions indicated by the target filtering task, and the result interface is updated based on the filtering results.

[0057] Targeted screening tasks can be used to specify target screening conditions. For example, a target screening condition could be a molecular weight between 200 g / mol and 350 g / mol. Using such a condition, first molecules with molecular weights between 200 g / mol and 350 g / mol from the enumeration results can be screened out, yielding the screening results. The screening results may include at least one second molecule, or information about each second molecule. After obtaining the screening results, the results interface can be updated to display the structural formula and physicochemical properties of each second molecule, as well as a result graph indicating the distribution of all second molecules in two physicochemical properties. It is understood that second molecules are subsets of first molecules; therefore, second molecules also possess the target framework structure. A description of second molecules can be found in the description of first molecules, which will not be repeated here for brevity.

[0058] In this way, the structured interactive process and multi-dimensional result presentation shown in steps S101 to S103 significantly improve the efficiency and intuitiveness of molecular design in application scenarios such as drug discovery. It can transform the complex enumeration calculation and screening process into a visual interactive experience, allowing researchers to quickly grasp the characteristics of molecular populations and focus on high-quality candidate compounds.

[0059] Now combined Figures 2 to 24 The present disclosure provides an illustrative description of the method for molecular enumeration.

[0060] Figure 4 The homepage for molecular enumeration is shown. A new control is set up on the homepage. When a trigger action is detected for the new control, the molecular enumeration control can be displayed on the homepage. When a trigger action is detected for the molecular enumeration control, the enumeration settings interface for molecular enumeration can be displayed (see [reference]). Figure 5The enumeration settings interface can display a first start control and enumeration input prompts for the target enumeration task. The enumeration input prompts can display multiple first input boxes. Different first input boxes are used to input different enumeration parameters, including at least one of enumeration method, framework structure, reaction type, reaction center, database, and operating strategy. Specifically, the enumeration settings interface can display all first input boxes at once so that the user can set the target enumeration method, target reaction type, and target framework structure on the same page without page refresh. Alternatively, this method can display the first input boxes for setting the target enumeration method, target reaction type, and target framework structure one by one through control triggering; this disclosure does not limit this approach. Based on the detected input operations for each first input box, the determined enumeration input for the target enumeration task is displayed in the enumeration input prompts. In this way, the user can intuitively obtain relevant setting information from the enumeration input prompts to perform molecular enumeration based on the enumeration input when the first start control is detected to be triggered.

[0061] Thus, this method provides an interface design after the molecular enumeration control is triggered. Through structured parameter input and visual guidance, it significantly reduces the operational threshold for exploring complex chemical spaces, while ensuring the accuracy and repeatability of the enumeration process. It can transform the configuration of key enumeration parameters in drug discovery into an intuitive interactive process, enabling researchers to quickly define enumeration tasks that meet the feasibility of synthesis and project requirements.

[0062] The system includes multiple primary input fields: a method input field, a structure input field, a response input field, a database input field, and a runtime strategy input field. Each primary input field has an editable state and a non-editable state. An editable state means the primary input field is currently available for inputting information. A non-editable state means the primary input field is currently unavailable for inputting information. Whether a primary input field is editable or non-editable does not affect its display; only the non-editable state prevents user input.

[0063] Upon detecting a trigger operation on the molecular enumeration control, the method input boxes in multiple first input fields are displayed in an editable state in the enumeration settings interface, while the remaining first input fields are displayed in a non-editable state. The method input box displays at least one selectable enumeration method, for example... Figure 5The input box displays seven enumeration methods. The first type is substituent enumeration (R-Group Enumeration), which can include reaction-based enumeration, context-aware R-Group Enumeration, and generative R-Group Enumeration. The second type is core-hopping enumeration, which can include combinatorial core-hopping enumeration, context-aware core-hopping enumeration, and generative core-hopping enumeration. The last type is custom enumeration, which can be achieved by uploading a Simplified Molecular Linear Input Specification (SMILES) file that describes the molecular topology in strings or a Structural Data File (SDF) that can store detailed structural data such as two-dimensional or three-dimensional coordinates, atom types, bond information, and physicochemical properties of the molecule. When a trigger operation targeting an optional enumeration method is detected, information prompts for that optional enumeration method can be displayed in the enumeration settings interface so that the user understands the specific meaning of the enumeration method.

[0064] This method determines the user's desired target enumeration method by detecting a selection operation for an optional enumeration method. If the target enumeration method is determined from at least one optional enumeration method based on the first selection operation, the display state of the structure input box is switched from non-editable to editable and displayed to allow the user to proceed with further settings. Alternatively, if the target enumeration method is determined from at least one optional enumeration method based on the first selection operation, control 1 located in the enumeration settings interface (see reference) can be highlighted. Figure 5 This prompts the user to proceed with the next setup step. In this example, upon detecting a trigger action on control 1, the following can be displayed: Figure 6 The enumeration input prompt shown allows the user to name the current molecule enumeration using prompt T1. This prompt is displayed after the naming setting is detected (e.g., triggered by a confirmation button). Figure 7 The enumeration input prompt is shown. The enumeration input prompt displays control 2 (see reference). Figure 7 If a triggering operation is detected for control 2, a prompt T2 can be displayed (see reference). Figure 7The prompt T2 displays at least one optional frame structure and its related information, allowing the user to select the desired target frame structure from the displayed options.

[0065] In addition to triggering the display of prompts via controls, the presence of at least one selectable frame structure can also be directly displayed in the structure input box, eliminating the need for users to trigger the prompts through controls, making it more intuitive. If the target frame structure is determined from at least one selectable frame structure based on the second selection operation, the display state of the response input box is switched from non-editable to editable and displayed, allowing the user to proceed with the next enumeration setting.

[0066] In addition to pre-displaying optional frame structures, this method also provides an interactive method for users to customize frame structures. For this purpose, the structure input box can also display a structured editing area (see...). Figure 7 Upon detecting a first input operation targeting the structured editing area, the input frame structure is used as the target frame structure, and the display state of the input box is switched from non-editable to editable and displayed. For example... Figure 7 As shown, the structured editing area can be equipped with multiple editing controls, such as controls for adding molecules corresponding to any element in the periodic table and controls for adding connecting lines, allowing users to manually draw the ideal framework structure. The specific functions of the editing controls can be set according to actual needs, and this disclosure does not limit this. Based on the detected first input operation to the structured editing area, the input framework structure is displayed in the structured editing area, for example... Figure 8 .like Figure 8 As shown, the structured editing area also displays control 3. Upon detecting a trigger action on control 3, the input frame structure is used as the target frame structure and displayed in a scaled-down manner in the enumerated input suggestions, for example... Figure 8 .like Figure 8 As shown, the structured editing area also displays control 4. Although the user has already selected the target frame structure, the frame structure can still be switched through control 4. Specifically, when a trigger operation is detected for control 4, an editable structure input box is displayed so that the user can adjust the frame structure through the interaction method described above. For the sake of brevity, this article will not elaborate further.

[0067] If a trigger action is detected on control 3, an editable reaction input box can also be displayed. This method provides an interactive way for users to create new reaction types. The reaction input box also displays a reaction addition area.

[0068] Upon detecting a second input operation targeting a newly added region of the reaction, the input reaction type is taken as the target reaction type, and at least one optional reaction center present in the target framework structure is displayed. Specifically, as... Figure 9 As shown, the reaction input box can display control 5. Upon detecting a trigger operation on control 5, the reaction addition area T3 and control 6 can be displayed in the enumerated input prompts. The reaction addition area T3 displays an input box for setting reaction naming and an input box for entering the SMILES Arbitrary Target Specification (SMARTS). SMARTS is a chemical language extended from SMILES used to precisely describe molecular structures, atomic properties, and chemical patterns. Based on the input operations for these two input boxes, the input information can be displayed in the reaction addition area T3. Upon detecting a trigger operation on control 6, a second input operation on the reaction addition area is determined, thereby displaying the newly created reaction type in the reaction input box, using the newly created (input) reaction type as the target reaction type, and displaying at least one optional reaction center present in the target framework structure.

[0069] In addition to user-defined reaction types, this method can also directly display a series of optional reaction types, such as Figure 8 The reaction input box may also display at least one selectable reaction type. These selectable reaction types can be preset according to actual R&D needs, and this disclosure does not limit this. When a target reaction type is determined from at least one selectable reaction type based on a third selection operation or based on an input operation targeting the new region T3 of the reaction formula, at least one selectable reaction center existing in the target framework structure under the target reaction type is displayed, for example... Figure 10 The system can display prompt T4 in the enumerated input prompts, showing two optional reaction centers corresponding to the target framework structure. If the target reaction center is determined from at least one optional reaction center based on the fourth selection operation, the database input box's display state is switched from non-editable to editable and then displayed. For example... Figure 10 As shown, the database input box displays at least one selectable database. The target database can be determined by triggering actions on each selectable database. In addition to the aforementioned interactive method where the user sets the response type first and then the database, this method can also switch both the response input box and the database input box to an editable state after determining the target response type, allowing the user to perform enumeration settings.

[0070] If the target database is determined from at least one optional database according to the fifth selection operation, the display state of the run strategy input box is switched from non-editable to editable and then displayed, for example. Figure 10 The operation strategy input box displays at least one of the following: molecular weight range and heavy atom number range. In fact, besides the molecular weight range and heavy atom number range, other parameters required for the operation strategy can be flexibly set according to experimental needs; this disclosure does not limit this. The target operation strategy, i.e., the specific molecular weight range and heavy atom number range, can be determined based on the input operations to the operation strategy input box. Taking the heavy atom number range as an example... Figure 10 As shown, the operation strategy input box can display a lower limit input box A1, an upper limit input box A2, and an enable control A3. When an input operation is detected on the lower limit input box A1, the lower limit of the number of heavy atoms input can be displayed in the lower limit input box A1, for example... Figure 11 The input detection of the upper limit input box A2 shown in A1 is similar to that of the lower limit input box A1. When a trigger operation is detected for the enabled control A3, the target heavy atom number range, such as 3 to 40 out of 10, is confirmed as one of the running strategies for molecular enumeration.

[0071] In this way, by providing an interactive process based on a sequential unlocking mechanism (enumeration method → ​​framework structure → reaction type → database → running strategy), following the scientific logical order of molecular enumeration, configuration conflicts caused by reverse operations such as "selecting the reaction type first and then the framework" are fundamentally avoided, providing a better visual interactive experience.

[0072] like Figure 10 As shown, the enumeration input prompt can also display control 8. Upon detecting a trigger operation on control 8, it is determined that the input operation for all first input boxes has been completed, thus obtaining the enumeration input including the target enumeration method, target framework structure, target reaction type, target reaction center, target database, and target operating strategy. This method can perform molecular enumeration based on the enumeration input to obtain the enumeration result.

[0073] In addition to enumerating the inputs, this method can further perform molecular enumeration based on optional inputs to obtain the corresponding enumeration results. Optional inputs can be considered as the initial screening in the enumeration process. If it is determined that the input operations for all first input boxes have been completed, such as... Figure 11 As shown, optional input prompts can be displayed in the enumeration settings interface. Multiple secondary input boxes can be displayed. Different secondary input boxes are used to input different filtering parameters. Filtering parameters may include at least one of three-dimensional shape similarity, electrostatic potential similarity (ESP Similarity), and pharmacophore error (PharmacophoreRMSD). Taking pharmacophore error as an example... Figure 11 As shown, the second input box for pharmacophore error displays an enable control A4. Upon detecting a trigger operation on enable control A4, a pharmacophore error input prompt can be displayed for the user to make relevant settings. For example, an input box for importing reference ligand files can be displayed; upon detecting an input operation on this input box, as shown... Figure 12 As shown, the input boxes display the three-dimensional structure of the reference ligand and multiple pharmacophore error setting parameters, allowing the user to configure these parameters. Based on detected input operations to each of the second input boxes, the selected optional inputs for the target enumeration task are displayed in the optional input prompts. These optional inputs may include at least one of the following: three-dimensional shape similarity, electrostatic potential similarity, and pharmacophore error. When the first start control is triggered, molecular enumeration is performed based on the enumeration inputs and optional inputs to obtain the corresponding enumeration results. The display of these enumeration results can be found in [reference needed]. Figure 2 , Figure 3 If initial filtering is detected during the enumeration process, control Q1 can be highlighted in the results screen (see [reference]). Figure 13 This indicates that the user set optional inputs during the enumeration process.

[0074] In this way, by embedding optional input settings during the enumeration process, specifically the configuration of three-dimensional screening parameters, an integrated drug discovery workflow of enumeration and screening can be realized, which significantly improves the quality and screening efficiency of the virtual molecular library. It organically integrates the independent steps of generating and filtering molecules in the traditional process, and uses three-dimensional shape and pharmacophore features to remove invalid molecules in advance, thus solving the core contradiction of data explosion and scarcity of high-quality molecules in virtual screening.

[0075] like Figure 13 As shown, the results interface also displays a molecular screening control. Upon detecting a trigger action on the molecular screening control, a screening settings area for molecular screening can be displayed. For example... Figure 13 As shown, the filtering settings area can display sub-controls for each filtering method, such as a sub-control displayed as "Molecular Weight (g / mol)," which corresponds to molecular weight-based filtering. The number of sub-controls can be determined according to the number of filtering methods set, and this disclosure does not limit this. When a trigger operation is detected for a sub-control, a filtering input prompt for the corresponding filtering method is displayed. The filtering input prompt displays a second activation control and a third input box for entering the setting parameters for the filtering method. Figure 13 Taking subcontrol Q2, which is displayed as "Molecular Weight (g / mol)," as an example, when a trigger operation is detected on subcontrol Q2, the following can be displayed: Figure 14The shown example is a molecular weight-based screening input prompt. (Example:) Figure 14 As shown, the filter input prompts can display a distribution map related to the filter method. Figure 14 The distribution graph in the image represents the data distribution of all molecules in the current enumeration result in terms of molecular weight, a physicochemical property. The filter input prompt may display movable first setting controls Q3 and Q4, third input boxes S1 and S2, and a second start control Q5 located on the distribution graph. When a movement operation is detected on the first setting control Q3, the molecular weight value corresponding to the position of the first setting control Q3 is taken as the lower limit of the molecular weight, and this lower limit is displayed in the third input box S1. Similarly, the upper limit of the molecular weight can be determined based on the movement operation of the second setting control Q4, and this upper limit is displayed in the third input box S2. The lower and upper limits of the molecular weight are the filtering parameters for the "molecular weight-based filtering" method. In fact, the distribution graph and the first and second setting controls Q3 and Q4 can also be considered as third input boxes, i.e., input boxes for inputting target filtering conditions using control movement operations. When an input operation is detected on the third input box, the target filtering condition is determined based on the input setting parameters for the filtering method, and the target filtering condition is displayed in the filter input prompt. For example... Figure 15 Upon detecting movement operations on the first setting control Q3 and the second setting control Q4, the upper limit of the molecular weight is determined to be 470.3, and the lower limit is determined to be 452.6. These limits are then displayed in the third input boxes S1 and S2, thus determining that the current target filtering condition is a molecular weight between 452.6 and 470.3. Upon detecting that the second activation control Q5 is triggered, the filtering results are obtained by selecting from all first molecules in the enumeration results based on the target filtering condition of a molecular weight between 452.6 and 470.3.

[0076] In this way, the multi-dimensional screening logic is transformed into a visual configuration process, enabling researchers to quickly combine complex screening strategies and accurately locate candidate compounds that meet research needs, providing a flexible and efficient tool for molecular screening in drug discovery.

[0077] After molecular screening based on target screening criteria, the results interface can be updated based on the screening results. Specifically, the results interface can be updated to display the structural formulas, physicochemical properties, and result images of all first molecules to display the structural formulas, physicochemical properties, and result images of all second molecules. In other words, first molecules that do not meet the target screening criteria and their related information are not displayed; only first molecules that meet the user-defined target screening criteria and their related information are displayed. For example, the results interface based on enumeration results may display 3841 first molecules (see...). Figure 12After filtering, the updated results page displays 2225 second molecules (refer to...). Figure 16 Correspondingly, the molecules in the results graph will also be updated. In addition, the results interface can display the filter options corresponding to the target filter criteria used for the current filter. For example... Figure 16 As shown, the display shows a filter option for "Molecular Weight (g / mol) [452.6, 525]", indicating that the information shown in the current results interface has been filtered based on the condition of "molecular weight between 452.6 and 525". This dynamic updating mechanism of molecular screening results, through real-time interaction with the results interface and explicit presentation of screening conditions, significantly improves the intuitiveness and decision-making efficiency of molecular screening in drug discovery. It forms a closed loop between screening operations and result feedback, allowing researchers to immediately perceive the impact of screening conditions on molecular population characteristics and accelerate the transformation from data to insights.

[0078] In addition to displaying the latest filter items after setting the target filter criteria, this method also retains the option to display historical filter items corresponding to other filter criteria added by the user. Accordingly, the results interface can display at least one historical filter item. Each historical filter item has corresponding filter criteria, and the settings for these criteria can be referenced from the settings for the target filter criteria above, and will not be repeated here. For example... Figure 17 The results interface displays two grayed-out historical filter items and one highlighted latest filter item. If the target filter item is determined from at least one historical filter item based on the sixth selection operation, molecular screening is performed according to the screening conditions corresponding to the target filter item, yielding the corresponding screening results and updating the results interface. (Continuing with...) Figure 17 For example, if a selection action is detected for one of the grayed-out historical filter items, that historical filter item can be used as the target filter item. Molecular screening can then be performed according to the screening conditions corresponding to the target filter item, and the results interface can be updated based on the corresponding screening results. Furthermore, if a trigger action is detected for a historical filter item, corresponding screening input prompts can be displayed in the results interface (see [reference]). Figure 18 This allows users to make adjustments. It should be noted that the selection operation here refers to checking the boxes in the filter items, while the trigger operation refers to clicking or double-clicking to check the area outside the boxes in the filter items. However, in reality, the specific implementation of the selection operation can be adjusted according to the actual interaction design concept; this is only an example, and this disclosure does not limit it. In this way, by calling historical filter items with one click, the user's previous filtering logic can be quickly reproduced, avoiding the repetitive configuration of complex conditions. Furthermore, a visual filter strategy library is formed through historical filter items, allowing new users to quickly get started with the project by reusing historical filter conditions.

[0079] The interaction design related to the first and second areas will now be introduced. For example... Figure 2 As shown, the first area displays sorting controls for various physicochemical properties and at least one first option. Each first option includes the structural formula of the target molecule and related information such as its various physicochemical properties. This can be understood as the first area displaying a list of molecules, including the first option corresponding to each target molecule. Figure 3 As shown, the result graph displays a horizontal axis input box, a vertical axis input box, and at least one marker. Each marker corresponds to a different target molecule. The target molecule can be either the first molecule or the second molecule.

[0080] Upon detecting a trigger operation of the sorting control for physicochemical properties, the first options are displayed in a first order within the first area. This first order is determined based on the physicochemical properties of all the first molecules displayed in the first area. For example... Figure 2 Upon detecting a trigger action on the molecular weight sorting control, the first options are displayed in ascending order of molecular weight. The sorting controls for other physicochemical properties work similarly. This physicochemical property sorting function provides an instantaneous molecular rearrangement mechanism, significantly improving the efficiency of molecular population characteristic analysis and enabling researchers to quickly identify molecules with extreme physicochemical properties and grasp the overall distribution patterns.

[0081] When a target option is determined from at least one first option based on the seventh selection operation, the target option is highlighted in the first area, and the marker of the target molecule corresponding to the target option is highlighted in the result graph. The target option can be one or more first options. Highlighting in the first area can be a magnified display, where the target option is enlarged and displayed in the molecule enumeration list to distinguish it from unselected first options. Alternatively, highlighting in the first area can also be highlighting the border of the first option and highlighting the checkmark within the first option, for example... Figure 19 While highlighting the target option in the first area, the corresponding target molecule marker can be highlighted in the results graph. This highlighting in the results graph can be achieved by using different colors to display the markers, for example... Figure 20 The target molecule corresponding to the target option is highlighted with a different color than other markers. In this way, the molecular highlighting linkage mechanism provided by this method achieves a precise correspondence between microstructure and macroscopic distribution through the interactive linkage from the molecule enumeration list to the result image, significantly improving the efficiency and depth of structure-activity relationship analysis in drug discovery.

[0082] When a target marker is identified from at least one marker according to the eighth selection operation, the target marker is highlighted in the results image, and the first option of the target molecule corresponding to the target marker is highlighted in the first region. The target marker can be one or multiple markers. The highlighting in the results image can use different colors to display the markers. In addition to highlighting the target marker in the results image, the first option of the target molecule corresponding to the marker can also be highlighted in the molecule enumeration list. Thus, the molecular highlighting linkage mechanism of this method achieves a seamless connection between "visual positioning and structured viewing" in the molecular screening process through the interactive linkage from the results icon to the molecule enumeration list. This significantly improves the intuitiveness and efficiency of structure-activity relationship analysis, breaking the disconnect between data visualization and detailed viewing in traditional tools, allowing researchers to quickly establish a cognitive understanding of the correlation between molecular structure, physicochemical properties, and distribution characteristics.

[0083] Upon detecting a trigger operation on a marker in the results image, information about the target molecule corresponding to the marker is highlighted in the results image. This information includes at least one of the following: structural formula and at least one physicochemical property. Upon detecting a trigger operation on a marker in the results image, information about the target molecule corresponding to that marker is highlighted in the results image (see reference). Figure 20 The physicochemical properties in the information prompts can be the physicochemical properties in the filter conditions corresponding to the filter options displayed on the current results interface, for example... Figure 20 The results interface displays filter options such as "Nom.Rot.Bonds[5 to 5]", "TPSA[105 to 110]", and "Molecular Weight[518 to 555.1]". Correspondingly, the basic information marked in the results graph includes physicochemical properties such as Nom.Rot.Bonds, TPSA, and Molecular Weight.

[0084] The horizontal and vertical input boxes are used to input physicochemical properties, allowing users to select the desired properties and view the distribution of all molecules in the result graph. Once the input operations on the horizontal and vertical input boxes are determined, the result graph is updated based on these properties. Specifically, both the horizontal and vertical input boxes can be configured to have control-triggered effects. Upon detecting a trigger operation on the horizontal input box, several selectable horizontal axis options are displayed, such as... Figure 21If a target horizontal axis option is selected from multiple available options based on a selection operation, the corresponding physicochemical properties are displayed in the horizontal axis input box. If a trigger operation is detected for the vertical axis input box, multiple available vertical axis options are displayed. If a target vertical axis option is selected from multiple available options based on a selection operation, the corresponding physicochemical properties are displayed in the vertical axis input box. After determining the two physicochemical properties corresponding to the target horizontal and vertical axis options, a result graph showing the distribution of all target molecules in terms of these two physicochemical properties can be displayed.

[0085] The results interface can also display collection controls and selection controls. Considering that the molecular enumeration list and result graphs can be displayed in paginated format, collection controls and selection controls can be set in the first area (see [reference]). Figure 2 ), and also set up collection controls and selection controls in the second area (see Figure 3 ).

[0086] If a trigger action is detected on the selection control, display a molecule selection tooltip (see [reference]). Figure 22 ).like Figure 22 As shown, the molecule selection prompt may include a third launch control Q6 and multiple fourth input boxes. These fourth input boxes are used to input the number of molecules and the molecule selection method. Specifically, as... Figure 22 As shown, multiple fourth input boxes may include an input box T5 for inputting the number of molecules and an input box T6 for inputting the molecule selection method. When an input operation is detected for input box T5, ​​the input number of molecules is displayed in input box T5, ​​for example... Figure 22 287. Upon detecting an input operation to input box T6, display the input molecule selection method in input box T6, for example... Figure 22 The "Random Sampling" feature is highlighted. Upon detecting a trigger operation on the third activation control Q6, molecules are selected based on the input number of molecules and the selection method, resulting in a selection outcome. This outcome may include a certain number of target molecules. Upon detecting a trigger operation on the third activation control, the selected molecules are highlighted in the first area and / or the result image based on the input number of molecules and the selection method. For example, the selection outcome is displayed through... Figure 23 The red markers in the image are used to display this information.

[0087] Thus, the molecular selection and highlighting mechanism provided by this method offers a precise and efficient interactive tool for drug discovery through customizable selection parameters and multi-region linkage visualization. Through structured selection strategies and intuitive visual feedback, it helps users quickly focus on key candidate compounds and accelerate the transformation process from data to decision.

[0088] Upon detecting a trigger operation on a collection control, a new collection control is displayed for each number of molecules. Each number of molecules includes the current target molecule count, the currently highlighted target molecule count, the currently unhighlighted target molecule count, and the currently highlighted target molecule count with informational prompts. Upon detecting a trigger operation on a collection creation control, the target molecules corresponding to the number of molecules in the new collection control are saved as a collection. For example, upon detecting a trigger operation on a collection control in the second area, it can be... Figure 24 The results interface displays prompt T7, which shows multiple collection creation controls, each corresponding to a number of molecules. For example... Figure 24 As shown, the collection creation control displaying "Selected Rows (287)" indicates that the number of target molecules currently highlighted is 287; the collection creation control displaying "All Filtered Rows (574)" indicates that the number of target molecules currently highlighted is 574; the collection creation control displaying "Non-Selected Rows (287)" indicates that the number of target molecules not highlighted is 287; and the collection creation control displaying "Pinned molecules (0)" indicates that the number of target molecules highlighted with information prompts is 0. Taking the collection creation control displaying "Selected Rows (287)" as an example, when a trigger operation is detected for this collection creation control, a collection naming input box and a confirmation control can be displayed. Based on the detected input operation for the collection naming input box, the entered collection name is displayed in the collection naming input box. When a trigger operation for the confirmation control is detected, the 287 target molecules currently highlighted are treated as a target collection and exported. In this way, users can conduct other drug experiments using the target molecules in the target collection. The same principle applies to creating new controls for other collections, and for the sake of simplicity, this article will not elaborate further. For example... Figure 24 As shown, prompt T7 also displays other adjustment controls, such as controls for adding selected molecules to an existing collection.

[0089] like Figure 3 As shown, the results interface also displays a save control. Upon detecting a trigger action on the save control, the currently selected molecule and its related information can be saved, or all target molecules and their related information can be saved. The saved file format is customizable.

[0090] This disclosure also provides an apparatus for displaying molecular enumeration, the apparatus comprising: a molecular enumeration module, configured to, upon detecting a trigger operation of a first initiation control for a target enumeration task, enumerate molecules from those obtained through a target reaction type indicated by the target enumeration task, according to the target enumeration method indicated by the target enumeration task, based on the target framework structure indicated by the target enumeration task, to obtain enumeration results, the enumeration results including at least one first molecule having the target framework structure; a molecular display module, configured to display a result interface based on the enumeration results, the result interface including a first region and a second region, the first region displaying the structural formula and physicochemical properties of each first molecule, the second region displaying a result diagram indicating the distribution of all first molecules in two physicochemical properties; and a molecular screening module, configured to, upon detecting a trigger operation of a second initiation control for a target screening task, screen from all first molecules according to the target screening conditions indicated by the target screening task to obtain screening results, and update the result interface based on the screening results, the screening results including at least one second molecule.

[0091] In one possible implementation, the device further includes a first input module, configured to: upon detecting a trigger operation on the molecular enumeration control, display an enumeration setting interface for molecular enumeration, the enumeration setting interface displaying the first start control and an enumeration input prompt for the target enumeration task, the enumeration input prompt displaying multiple first input boxes, different first input boxes for inputting different enumeration parameters, the enumeration parameters including at least one of enumeration method, framework structure, reaction type, reaction center, database, and running strategy; and, based on the detected input operations on each of the first input boxes, display the determined enumeration input for the target enumeration task in the enumeration input prompt, so as to perform the molecular enumeration based on the enumeration input upon detecting that the first start control has been triggered.

[0092] In one possible implementation, the device further includes a second input module for: upon determining that input operations for all first input boxes have been completed, displaying optional input prompts in the enumeration settings interface, the optional input prompts displaying multiple second input boxes, different second input boxes being used to input different filtering parameters, the filtering parameters including at least one of three-dimensional shape similarity, electrostatic potential similarity framework structure, and pharmacophore error; and, based on the detected input operations for each of the second input boxes, displaying determined optional inputs for the target enumeration task in the optional input prompts, so as to perform the molecular enumeration based on the enumeration inputs and the optional inputs when the first start control is triggered.

[0093] In one possible implementation, the plurality of first input boxes include a method input box, a structure input box, a reaction input box, a database input box, and a running strategy input box, and the display state of each first input box includes an editable state and a non-editable state; wherein, the device further includes a first display module, configured to: upon detecting a trigger operation on the molecular enumeration control, display the method input box in the editable state and the remaining first input boxes in the plurality of first input boxes in the non-editable state in the enumeration setting interface, wherein the method input box displays at least one optional enumeration method; upon determining the target enumeration method from the at least one optional enumeration method according to a first selection operation, switch the display state of the structure input box from the non-editable state to the editable state and display it, wherein the structure input box displays at least one optional frame structure; upon determining the target enumeration method from the at least one optional frame structure according to a second selection operation... In the case of the target framework structure, the display state of the reaction input box is switched from the non-editable state to the editable state and displayed, and the reaction input box displays at least one optional reaction type; if the target reaction type is determined from the at least one optional reaction type according to the third selection operation, at least one optional reaction center existing in the target framework structure is displayed; if the target reaction center is determined from the at least one optional reaction center according to the fourth selection operation, the display state of the database input box is switched from the non-editable state to the editable state and displayed, and the database input box displays at least one optional database; if the target database is determined from the at least one optional database according to the fifth selection operation, the display state of the running strategy input box is switched from the non-editable state to the editable state and displayed, and the running strategy input box displays at least one of molecular weight range and heavy atom number range.

[0094] In one possible implementation, the structure input box further displays a structure editing area, and the reaction input box further displays a reaction addition area; wherein, the device further includes a second display module, configured to: upon detecting a first input operation on the structure editing area, use the input frame structure as the target frame structure, and switch the display state of the reaction input box from the non-editable state to the editable state and display it; upon detecting a second input operation on the reaction addition area, use the input reaction type as the target reaction type, and display at least one optional reaction center present in the target frame structure.

[0095] In one possible implementation, the device further includes a third input module, configured to: upon detecting a trigger operation on a molecular screening control, display a screening settings area for molecular screening, the screening settings area displaying sub-controls for each screening method; upon detecting a trigger operation on a sub-control, display a screening input prompt for the corresponding screening method, the screening input prompt displaying a second start control and a third input box for inputting setting parameters for the screening method; upon detecting an input operation on the third input box, determine the target screening condition based on the input setting parameters for the screening method, and display the target screening condition in the screening input prompt, so as to obtain the screening result from all first molecules according to the target screening condition when the second start control is detected to be triggered.

[0096] In one possible implementation, updating the result interface based on the screening results includes: updating the structural formulas, physicochemical properties, and result diagrams of all first molecules originally displayed on the result interface to the structural formulas, physicochemical properties, and result diagrams of all second molecules, and displaying the screening items corresponding to the target screening conditions used in the current screening in the result interface; and / or, the result interface displays at least one historical screening item, each of the historical screening items having corresponding screening conditions; wherein, the device further includes a first screening module, used for: when a target screening item is determined from the at least one historical screening item according to a sixth selection operation, performing molecular screening according to the screening conditions corresponding to the target screening item, obtaining the corresponding screening results, and updating the result interface.

[0097] In one possible implementation, the first area displays a sorting control for each of the physicochemical properties, at least one first option, each first option including the structural formula of a target molecule and each physicochemical property. The result graph displays a horizontal axis input box, a vertical axis input box, and at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule. The horizontal axis input box and the vertical axis input box are respectively used to input physicochemical properties. The device further includes a third display module for performing at least one of the following operations: upon detecting a trigger operation of the sorting control for physicochemical properties, displaying each of the first options in the first area in a first order, the first order being determined based on the physicochemical properties of all the first molecules displayed in the first area; and upon a seventh selection operation, displaying each of the at least one first option in the first area in a third display module. When a target option is identified from the options, the target option is highlighted in the first area, and the marker of the target molecule corresponding to the target option is highlighted in the result image; when a target marker is identified from at least one marker according to the eighth selection operation, the target marker is highlighted in the result image, and the first option of the target molecule corresponding to the target marker is highlighted in the first area; when a trigger operation is detected for a marker in the result image, information prompts for the target molecule corresponding to the marker are highlighted in the result image, the information prompts including at least one of structural formula and physicochemical properties; when two current physicochemical properties are determined based on input operations for the horizontal axis input box and input operations for the vertical axis input box, the result image is updated based on the two current physicochemical properties.

[0098] In one possible implementation, the first area displays at least one first option, each first option including the structural formula and various physicochemical properties of the target molecule; the result image displays at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule; the result interface displays a collection control and a selection control; wherein, the device further includes a fourth display module for performing at least one of the following operations: upon detecting a trigger operation on the collection control, displaying a new collection control for each molecule quantity, each molecule quantity including the current number of target molecules, the currently highlighted number of target molecules, and the currently unhighlighted number of target molecules. The system displays the number of target molecules and the number of target molecules currently highlighted with information prompts. Upon detecting a trigger operation on the newly created control for the set, it saves the target molecules corresponding to the number of molecules in the newly created control as a set. Upon detecting a trigger operation on the selection control, it displays a molecule selection prompt, which includes a third launch control and multiple fourth input boxes for inputting the number of molecules and the molecule selection method. Upon detecting a trigger operation on the third launch control, it highlights the selected molecules in the first area and / or the result image based on the input number of molecules and the molecule selection method.

[0099] In some embodiments, the functions or modules of the apparatus provided in this disclosure can be used to perform the methods described in the above method embodiments. The specific implementation can be referred to the description of the above method embodiments, and for the sake of brevity, it will not be repeated here.

[0100] This disclosure also provides a demonstration device, including a memory, a processor, and a computer program stored in the memory, wherein the processor executes the computer program to implement the steps of the above method.

[0101] This disclosure also provides a non-volatile computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the steps of the above-described method.

[0102] This disclosure also provides a computer program product, including a computer program or a non-volatile computer-readable storage medium carrying the computer program, wherein the computer program, when executed by a processor, implements the steps of the above method.

[0103] Figure 25 A block diagram of an exhibit apparatus provided according to an embodiment of this disclosure is shown. For example, apparatus 1900 may be provided as a server or terminal device. (Refer to...) Figure 25The apparatus 1900 includes a processing component 1922, which further includes one or more processors, and memory resources represented by memory 1932 for storing instructions, such as application programs, that can be executed by the processing component 1922. The application programs stored in memory 1932 may include one or more modules, each corresponding to a set of instructions. Furthermore, the processing component 1922 is configured to execute instructions to perform the methods described above.

[0104] Device 1900 may also include a power supply component 1926 configured to perform power management of device 1900, a wired or wireless network interface 1950 configured to connect device 1900 to a network, and an input / output interface 1958 (I / O interface). Device 1900 can operate on an operating system, such as Windows Server, stored in memory 1932. TM macOS X TM Unix TM Linux TM FreeBSD TM Or similar.

[0105] 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 a processing component 1922 of the device 1900 to perform the above-described method.

[0106] Computer-readable storage media can be tangible devices capable of holding and storing programs / instructions used by instruction execution devices. Computer-readable storage media can be, for example—but not limited to—electrical storage devices, magnetic storage devices, optical storage devices, electromagnetic storage devices, semiconductor storage devices, or any suitable combination of the foregoing. More specific examples (a non-exhaustive list) of computer-readable storage media include: portable computer disks, hard disks, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), static random access memory (SRAM), portable compact disc read-only memory (CD-ROM), digital multifunction disc (DVD), memory sticks, floppy disks, mechanical encoding devices, such as punch cards or recessed protrusions storing instructions thereon, and any suitable combination of the foregoing. The computer-readable storage media used herein are not to be construed as transient signals themselves, such as radio waves or other freely propagating electromagnetic waves, electromagnetic waves propagating through waveguides or other transmission media (e.g., light pulses through fiber optic cables), or electrical signals transmitted through wires.

[0107] The computer program (or computer-readable program instructions) described herein can be downloaded from a computer-readable storage medium to various computing / processing devices, or downloaded via a network, such as the Internet, local area network, wide area network, and / or wireless network, to an external computer or external storage device. The network may include copper transmission cables, fiber optic transmission, wireless transmission, routers, firewalls, switches, gateway computers, and / or edge servers. A network adapter card or network interface in each computing / processing device receives the computer-readable program instructions from the network and forwards them to the computer-readable storage medium in the respective computing / processing device.

[0108] The computer program (or computer program instructions) used to perform the operations of this 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++, etc., and conventional procedural programming languages ​​such as the "C" language or similar programming languages. The computer-readable program instructions may execute entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving 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., via the Internet using an Internet service provider). In some embodiments, electronic circuitry, such as programmable logic circuitry, field-programmable gate arrays (FPGAs), or programmable logic arrays (PLAs), is personalized by utilizing state information from the computer-readable program instructions to implement various aspects of this disclosure.

[0109] Various aspects of this disclosure are described herein with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of this disclosure. It should be understood that each block of the flowchart illustrations and / or block diagrams, and combinations of blocks in the flowchart illustrations and / or block diagrams, can be implemented by computer-readable program instructions.

[0110] 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 apparatus to produce a machine such that, when executed by the processor of the computer or other programmable data processing apparatus, they create means for implementing the functions / actions specified in one or more blocks of the flowchart and / or block diagram. These computer-readable program instructions can also be stored in a computer-readable storage medium that causes a computer, programmable data processing apparatus, and / or other device to operate in a particular manner; thus, the computer-readable medium storing the instructions comprises an article of manufacture that includes instructions for implementing aspects of the functions / actions specified in one or more blocks of the flowchart and / or block diagram.

[0111] Computer-readable program instructions may also be loaded onto a computer, other programmable data processing apparatus, or other device to cause a series of operational steps to be 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 perform the functions / actions specified in one or more boxes of a flowchart and / or block diagram.

[0112] The flowcharts and block diagrams in the accompanying drawings illustrate the architecture, functionality, and operation of possible implementations of systems, methods, and computer program products according to various embodiments of the present disclosure. In this regard, each block in a flowchart or block diagram may represent a module, segment, or portion of an instruction containing one or more executable instructions for implementing a specified logical function. In some alternative implementations, the functions marked in the blocks may occur in a different order than those shown in the drawings. For example, two consecutive blocks may actually be executed substantially in parallel, and they may sometimes be executed in reverse order, depending on the functions involved. It should also be noted that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, may be implemented using a dedicated hardware-based system that performs the specified function or action, or using a combination of dedicated hardware and computer instructions.

[0113] The various embodiments of this disclosure have been described above. These descriptions are exemplary and not exhaustive, nor are they 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 chosen to best explain the principles, practical application, or technical improvements to the embodiments in the market, or to enable others skilled in the art to understand the embodiments disclosed herein.

Claims

1. A method for displaying molecular enumeration, characterized in that, The method includes: Upon detecting a trigger operation of the first initiation control for the target enumeration task, among the molecules obtained through the target reaction type, molecular enumeration is performed based on the target framework structure according to the target enumeration method to obtain an enumeration result. The enumeration result includes at least one first molecule. The target enumeration task is used to indicate the target reaction type, the target enumeration method, and the target framework structure. Based on the enumeration results, a result interface is displayed. The result interface includes a first area and a second area. The first area displays the structural formula and physicochemical properties of each first molecule, and the second area displays a result graph indicating the distribution of all first molecules in terms of two physicochemical properties. Upon detecting a trigger operation of the second launch control for the target filtering task, the filtering results are obtained from all first molecules according to the target filtering conditions indicated by the target filtering task, and the results interface is updated based on the filtering results, wherein the filtering results include at least one second molecule.

2. The method according to claim 1, characterized in that, The method further includes: Upon detecting a trigger operation on the molecular enumeration control, an enumeration settings interface for molecular enumeration is displayed. The enumeration settings interface displays the first start control and an enumeration input prompt for the target enumeration task. The enumeration input prompt displays multiple first input boxes, and different first input boxes are used to input different enumeration parameters. The enumeration parameters include at least one of enumeration method, framework structure, reaction type, reaction center, database, and running strategy. Based on the detected input operations for each of the first input boxes, the determined enumeration input for the target enumeration task is displayed in the enumeration input prompt, so as to perform the molecular enumeration based on the enumeration input when the first start control is detected to be triggered.

3. The method according to claim 2, characterized in that, The method further includes: Once it is determined that the input operation for all first input boxes has been completed, optional input prompts are displayed in the enumeration settings interface. The optional input prompts display multiple second input boxes, and different second input boxes are used to input different filtering parameters. The filtering parameters include at least one of three-dimensional shape similarity, electrostatic potential similarity frame structure, and pharmacophore error. Based on the detected input operations for each of the second input boxes, the determined optional inputs for the target enumeration task are displayed in the optional input prompts, so that the molecular enumeration can be performed based on the enumeration inputs and the optional inputs when the first launch control is triggered.

4. The method according to claim 2 or 3, characterized in that, The plurality of first input boxes include a method input box, a structure input box, a reaction input box, a database input box, and a running strategy input box, and the display state of each first input box includes an editable state and a non-editable state; wherein, the method further includes: When a trigger operation is detected for the molecular enumeration control, the method input box of the plurality of first input boxes is displayed in the enumeration settings interface in the editable state and the remaining first input box of the plurality of first input boxes is displayed in the non-editable state, wherein the method input box displays at least one selectable enumeration method; When the target enumeration method is determined from the at least one optional enumeration method according to the first selection operation, the display state of the structure input box is switched from the non-editable state to the editable state and displayed, and the structure input box displays at least one optional frame structure; When the target frame structure is determined from the at least one optional frame structure according to the second selection operation, the display state of the reaction input box is switched from the non-editable state to the editable state and displayed, and the reaction input box displays at least one optional reaction type; When a target reaction type is determined from the at least one optional reaction type according to a third selection operation, at least one optional reaction center in the target framework structure is displayed. When a target reaction center is determined from the at least one optional reaction center according to a fourth selection operation, the display state of the database input box is switched from the non-editable state to the editable state and displayed. The database input box displays at least one optional database. When a target database is determined from the at least one optional database according to the fifth selection operation, the display state of the running strategy input box is switched from the non-editable state to the editable state and displayed. The running strategy input box displays at least one of the following: molecular weight range and heavy atom number range.

5. The method according to claim 4, characterized in that, The structure input box also displays a structure editing area, and the reaction input box also displays a reaction addition area; wherein, the method further includes: Upon detecting a first input operation targeting the structured editing area, the input frame structure is taken as the target frame structure, and the display state of the reaction input box is switched from the non-editable state to the editable state and displayed. Upon detecting a second input operation targeting the newly added region of the reaction formula, the input reaction type is taken as the target reaction type, and at least one optional reaction center present in the target framework structure is displayed.

6. The method according to any one of claims 1 to 5, characterized in that, The method further includes: Upon detecting a trigger operation on the molecular screening control, a screening settings area for molecular screening is displayed, which displays sub-controls for each screening method. When a trigger operation is detected for a child control, a filter input prompt corresponding to the filter method is displayed. The filter input prompt displays the second launch control and a third input box for inputting setting parameters for the filter method. Upon detecting an input operation for the third input box, the target filtering condition is determined based on the input setting parameters for the filtering method, and the target filtering condition is displayed in the filtering input prompt, so that when the second launch control is detected to be triggered, the filtering result is obtained from all first molecules according to the target filtering condition.

7. The method according to any one of claims 1 to 6, characterized in that, Updating the results interface based on the filtering results includes: The results interface is updated to display the structural formulas, physicochemical properties, and result diagrams of all first molecules, as well as the structural formulas, physicochemical properties, and result diagrams of all second molecules. The results interface also displays the filter items corresponding to the target filter conditions used in the current screening. And / or, The results interface displays at least one historical filter item, each with corresponding filter conditions; wherein, the method further includes: If a target filter is determined from the at least one historical filter according to the sixth selection operation, molecular screening is performed according to the screening conditions corresponding to the target filter to obtain the corresponding screening results and update the results interface.

8. The method according to any one of claims 1 to 7, characterized in that, The first area displays sorting controls for each of the stated physicochemical properties, at least one first option, each first option including the structural formula of the target molecule and each physicochemical property. The result graph displays a horizontal axis input box, a vertical axis input box, and at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule. The horizontal axis input box and the vertical axis input box are respectively used to input physicochemical properties; wherein, the method further includes at least one of the following operations: Upon detecting a trigger operation of the sorting control for physicochemical properties, each of the first options is displayed in the first area in a first order, the first order being determined based on the physicochemical properties of all the first molecules displayed in the first area; When a target option is determined from at least one first option according to the seventh selection operation, the target option is highlighted in the first region, and the marker of the target molecule corresponding to the target option is highlighted in the result figure; When a target marker is determined from the at least one marker according to the eighth selection operation, the target marker is highlighted in the result figure, and the first option of the target molecule corresponding to the target marker is highlighted in the first region; If a triggering operation is detected for a marker in the result image, information about the target molecule corresponding to the marker is highlighted in the result image, and the information includes at least one of structural formula and physicochemical properties. Once the current two physical and chemical properties are determined based on the input operations for the horizontal axis input box and the input operations for the vertical axis input box, the result graph is updated and displayed based on the current two physical and chemical properties.

9. The method according to any one of claims 1-8, characterized in that, The first area displays at least one first option, each first option including the structural formula and various physicochemical properties of the target molecule. The result graph displays at least one marker, each marker corresponding to a different target molecule, the target molecule being either a first molecule or a second molecule. The result interface displays a collection control and a selection control. The method further includes at least one of the following operations: Upon detecting a trigger operation on the collection control, a new collection control is displayed for each number of molecules, where each number of molecules includes the current number of target molecules, the current number of target molecules highlighted, the current number of target molecules not highlighted, and the current number of target molecules highlighted with information prompts; upon detecting a trigger operation on the new collection control, the target molecules corresponding to the number of molecules in the new collection control are saved as a collection. Upon detecting a trigger operation on the selection control, a molecule selection prompt is displayed. The molecule selection prompt includes a third start control and multiple fourth input boxes, which are used to input the number of molecules and the molecule selection method. Upon detecting a trigger operation on the third start control, the selected molecules are highlighted in the first area and / or the result image according to the input number of molecules and the molecule selection method.

10. A display device for molecular enumeration, characterized in that, The device includes: The molecule enumeration module is used to enumerate molecules among those obtained by means of the target reaction type indicated by the target enumeration task, according to the target enumeration method indicated by the target enumeration task, based on the target framework structure indicated by the target enumeration task, when a trigger operation of the first start control for the target enumeration task is detected, and to obtain an enumeration result, wherein the enumeration result includes at least one first molecule having the target framework structure. The molecular display module is used to display a result interface based on the enumeration results. The result interface includes a first region and a second region. The first region displays the structural formula and physicochemical properties of each first molecule, and the second region displays a result graph indicating the distribution of all first molecules in terms of two physicochemical properties. The molecule screening module is used to, upon detecting a trigger operation of a second start control for a target screening task, screen from all first molecules according to the target screening conditions indicated by the target screening task to obtain screening results, and update the results interface based on the screening results, wherein the screening results include at least one second molecule.

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