A molecular construction method, apparatus, device, and medium

Abstract

The application discloses a molecular construction method, device, equipment and medium, and comprises the following steps: obtaining a target ligand binding pocket; determining whether the number of first target atoms contained in the target ligand binding pocket is the same as a preset atom number; if the number of first target atoms contained in the target ligand binding pocket is the same as the preset atom number, constructing a target molecule according to all the first target atoms contained in the target ligand binding pocket. The application can make the generated molecular model more suitable for drug research and development by the following steps: obtaining a target ligand binding pocket; determining whether the number of first target atoms contained in the target ligand binding pocket is the same as a preset atom number; if the number of first target atoms contained in the target ligand binding pocket is the same as the preset atom number, constructing a target molecule according to all the first target atoms contained in the target ligand binding pocket.

Description

Technical Field

[0001] This invention relates to the pharmaceutical field, and more particularly to a method, apparatus, device, and medium for molecular construction. Background Technology

[0002] Small molecule chemical drugs are organic compounds with relatively small molecular weights, typically composed of tens to hundreds of primary target atoms. These drugs can be administered orally or by injection and treat diseases through molecular interactions within the body. Small molecule chemical drugs have a wide range of applications and can be used to treat various diseases, such as infectious diseases, tumors, cardiovascular diseases, and neurological disorders. They generally have good oral bioavailability and tissue penetration, and are easy to prepare, store, and use.

[0003] Current research focuses on intelligent-driven drug discovery, but existing datasets consist of known experimental protein-ligand complex structures, resulting in limited data volume and inadequate generated molecular models for drug development. Therefore, improving the generated molecular models to better suit drug discovery is a pressing issue. Summary of the Invention

[0004] This application provides a molecular construction method, apparatus, device, and medium, which solves the technical problem that the molecular models generated in the prior art are not well-suited for drug development, and achieves the technical effect of making the generated molecular models more suitable for drug development.

[0005] In a first aspect, this application provides a method for constructing a molecule, the method comprising:

[0006] Obtain the target ligand binding pocket;

[0007] Determine whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms;

[0008] If the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then the target molecule is constructed based on all the first target atoms in the target ligand binding pocket.

[0009] Furthermore, determining whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms also includes:

[0010] If the number of first target atoms in the target ligand binding pocket is different from the preset number of atoms;

[0011] Determine whether each of the first target atoms in the target ligand binding pocket is not a focal atom;

[0012] If none of them are focal atoms, then the target molecule is constructed based on all the first target atoms contained in the target ligand binding pocket.

[0013] Further, determine whether each first target atom in the target ligand binding pocket is not a focal atom, including:

[0014] Obtain the first atom parameter information corresponding to each first target atom;

[0015] Based on the first atom parameter information corresponding to each first target atom, determine the probability of the focal atom corresponding to each first target atom;

[0016] If the probability of the focal atom corresponding to the first target atom is less than the preset probability of the focal atom, then the first target atom is not a focal atom.

[0017] Furthermore, determining whether each first target atom in the target ligand binding pocket is not a focal atom also includes:

[0018] Determine whether the number of the first target atom contained in the target ligand binding pocket is 0;

[0019] When the number of first target atoms in the target ligand binding pocket is not 0, and at least one first target atom is a focal atom, obtain the optimal focal atom and its parameter information among all first target atoms;

[0020] Based on the first target sampling result of the preset atom generator and the parameter information of the optimal focus atom, determine the type of the second target atom;

[0021] Based on the type of the second target atom and the parameter information of the optimal focus atom, determine the coordinate parameters of the second target atom;

[0022] Based on the second target sampling result of the preset covalent bond generator, the type of the second target atom, the parameter information of the optimal focal atom, and the coordinate parameters, the covalent bond type between the second target atom and the ligand atom corresponding to the second target atom is determined respectively. The second target sampling result can be one or more.

[0023] Construct the second target atom based on the covalent bond type, the coordinate parameters of the second target atom, and the type of the second target atom;

[0024] Determine whether the second target atom and the type of covalent bond satisfy the preset construction rules, which include at least the preset chemical rules;

[0025] If the conditions are not met, then determine whether the preset covalent bond generator has reached the preset number of samples;

[0026] If achieved, the target molecule is constructed based on the second target atom.

[0027] Further, it is determined whether the second target atom and the type of covalent bond satisfy the preset construction rules, including:

[0028] If the preset construction rules are met, the second target atom and multiple covalent bond types are added to the target ligand binding pocket.

[0029] Furthermore, if the condition is not met, the determination of whether the preset covalent bond generator has reached the preset number of samples also includes:

[0030] If the preset number of samplings is not reached, the second target sampling result of the preset covalent bond generator will continue to be generated.

[0031] Furthermore, the method also includes:

[0032] After constructing the target molecule, the target molecule is compared with the preset molecular model to determine the differences between the target molecule and the preset molecular model;

[0033] If the difference is greater than the preset difference threshold, the target molecule will be discarded.

[0034] Secondly, this application provides a molecular construction device, the device comprising:

[0035] The acquisition module is used to acquire the target ligand binding pocket;

[0036] The judgment module is used to determine whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms;

[0037] The building module is used to construct the target molecule based on all the first target atoms contained in the target ligand binding pocket if the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms.

[0038] Thirdly, this application provides an electronic device, comprising:

[0039] processor;

[0040] Memory used to store processor-executable instructions;

[0041] The processor is configured to execute a molecular construction method as provided in the first aspect.

[0042] Fourthly, this application provides a non-transitory computer-readable storage medium that, when the instructions in the storage medium are executed by a processor of an electronic device, enables the electronic device to perform a molecular construction method as provided in the first aspect.

[0043] One or more technical solutions provided in the embodiments of this application have at least the following technical effects or advantages:

[0044] This application obtains a target ligand binding pocket; determines whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms; if the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then constructs a target molecule based on all the first target atoms in the target ligand binding pocket. This can make the generated molecular model more suitable for drug development.

[0045] Furthermore, this application improves the rationality and effectiveness of the generated target molecule by setting preset chemical rules. This application also improves the rationality of the target molecule by obtaining the covalent bond type of the newly generated second target atom and determining whether the covalent bond type of the second target atom is reasonable, making the target molecule more suitable for drug development. Attached Figure Description

[0046] To more clearly illustrate the technical solutions in the embodiments of the present invention, the accompanying drawings used in the description of the embodiments will be briefly introduced below. Obviously, the accompanying drawings described below are some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0047] Figure 1 A flowchart illustrating a molecular construction method provided in this application;

[0048] Figure 2 A flowchart illustrating another molecular construction method provided in this application;

[0049] Figure 3 A schematic diagram of a molecular construction device provided in this application;

[0050] Figure 4 This is a schematic diagram of the structure of an electronic device provided in this application. Detailed Implementation

[0051] This application provides a molecular construction method that solves the technical problem in the prior art where the molecular models generated are not well-suited for drug development.

[0052] The technical solution of this application embodiment is to solve the above-mentioned technical problems, and the general idea is as follows:

[0053] A method for constructing a molecule, the method comprising: obtaining a target ligand binding pocket;

[0054] Determine whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms; if the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then construct the target molecule based on all the first target atoms in the target ligand binding pocket.

[0055] To better understand the above technical solutions, the following will provide a detailed explanation of the technical solutions in conjunction with the accompanying drawings and specific implementation methods.

[0056] First, it should be clarified that the term "and / or" in this article is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A existing alone, A and B existing simultaneously, or B existing alone. Additionally, the character " / " in this article generally indicates that the preceding and following related objects have an "or" relationship.

[0057] This application provides, as follows: Figure 1 The method for constructing a molecule shown includes steps S11-S13.

[0058] Step S11: Obtain the target ligand binding pocket.

[0059] Step S12: Determine whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms.

[0060] Step S13: If the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then construct the target molecule based on all the first target atoms in the target ligand binding pocket.

[0061] Regarding step S11, obtain the target ligand binding pocket.

[0062] A ligand-binding pocket is a specific spatial region within the structure of a protein or enzyme molecule that enables specific interactions and binding with other molecules (such as ligands). In this application, the target ligand-binding pocket is used to contain the target molecule. It should be noted that the target ligand-binding pocket is also composed of atoms.

[0063] Regarding step S12, it is determined whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms.

[0064] Determine whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms. The preset number of atoms is a pre-defined value, which can be determined based on the actual situation, for example, the preset number of atoms is 100. If the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then step S13 can be executed directly.

[0065] If the number of first target atoms in the target ligand binding pocket is different from the preset number of atoms, it can be determined whether each first target atom in the target ligand binding pocket is not a focal atom; if none of them are focal atoms, the target molecule is constructed based on all the first target atoms in the target ligand binding pocket.

[0066] The method for determining whether each first target atom in the target ligand binding pocket is not a focal atom is as follows:

[0067] Obtain the first atom parameter information corresponding to each first target atom; determine the focal atom probability corresponding to each first target atom based on the first atom parameter information corresponding to each first target atom; when the focal atom probability corresponding to the first target atom is less than the preset focal atom probability, then the first target atom is not a focal atom.

[0068] The first atom parameter information corresponding to each first target atom can refer to the environmental information corresponding to each first target atom. The environmental encoder can be used to obtain the environmental information corresponding to each atom in the target ligand binding pocket and each first target atom contained in the target ligand binding pocket.

[0069] After obtaining the environmental information corresponding to each atom in the target ligand binding pocket and each first target atom contained in the target ligand binding pocket, the probability of each atom being a focal atom can be determined based on the focal network and the corresponding environmental information. When the focal atom probability corresponding to a first target atom is less than the preset focal atom probability, then the first target atom is not a focal atom. The preset focal atom probability can be determined according to the actual situation, for example, 50%. For example, if the focal atom probability corresponding to a certain first target atom is 40% and the preset focal atom probability is 50%, then the first target atom is not a focal atom.

[0070] When none of the first target atoms in the target ligand binding pocket are focal atoms, the target molecule can be constructed based on each of the first target atoms in the target ligand binding pocket.

[0071] If the number of first target atoms in the target ligand binding pocket is 0 or at least one first target atom is a focal atom, then steps S1201-S1209 need to be executed.

[0072] Step S1201: Determine whether the number of first target atoms contained in the target ligand binding pocket is 0.

[0073] Determine if the number of first target atoms in the current target ligand binding pocket is 0. If not, continue with step S1202. If the number of first target atoms in the current target ligand binding pocket is 0, the environmental information of each atom in the target ligand binding pocket can be obtained through the environmental encoder. The atom with the highest probability of becoming the focal atom in the target ligand binding pocket is selected as the optimal focal atom in step S1202.

[0074] Step S1202: When the number of first target atoms in the target ligand binding pocket is not 0, and at least one first target atom is a focal atom, obtain the optimal focal atom and its parameter information among all first target atoms.

[0075] When the number of first target atoms in the target ligand binding pocket is not zero, and at least one of the first target atoms is a focal atom, the atom with the highest probability of becoming a focal atom among all the first target atoms is taken as the optimal focal atom. It can be understood that when the number of first target atoms in the target ligand binding pocket is zero, determining the optimal focal atom can refer to step S1201.

[0076] Once the optimal focal atom is determined, its parameter information can be determined, which means obtaining the environmental information corresponding to the optimal focal atom.

[0077] Step S1203: Determine the type of the second target atom based on the first target sampling result of the preset atom generator and the parameter information of the optimal focal atom.

[0078] The preset atom generator uses a flow model approach, which samples a set of random numbers from a normal distribution and then converts these random numbers into specific atom information. The corresponding atom information is the first target sampling result. Based on the first target sampling result and the environmental information of the optimal focal atom, the type of the second target atom that needs to be newly generated is determined.

[0079] Step S1204: Determine the coordinate parameters of the second target atom based on the type of the second target atom and the parameter information of the optimal focal atom.

[0080] After determining the type of the second target atom to be generated, the coordinate parameters of the second target atom to be generated are determined based on the type of the second target atom to be generated and the environmental information of the optimal focal atom.

[0081] It should be noted that step S1204 can be performed in the preset position predictor. Generally speaking, three pre-coordinate parameters can be generated based on the type of the second target atom to be generated and the environmental information of the optimal focal atom. It is also necessary to determine the probabilities corresponding to the three pre-coordinate parameters respectively, and use the pre-coordinate parameter with the highest probability as the coordinate parameter of the second target atom to be generated.

[0082] Step S1205: Based on the second target sampling result of the preset covalent bond generator, the type of the second target atom, the parameter information of the optimal focal atom, and the coordinate parameters, determine the covalent bond type between the second target atom and the ligand atom corresponding to the second target atom. The second target sampling result can be one or more.

[0083] The pre-defined covalent bond generator is used to simulate or predict the covalent bond formation of a second target atom. Based on a flow model, the pre-defined covalent bond generator randomly samples from a normal distribution and determines the covalent bond type between the second target atom and its corresponding ligand atom according to the type of the second target atom, the parameter information of the optimal focal atom, and the coordinate parameters.

[0084] Step S1206: Construct the newly generated second target atom according to the covalent bond type, the coordinate parameters of the second target atom, and the type of the second target atom.

[0085] The second target atom can be constructed based on the covalent bond type, the coordinate parameters of the second target atom, and the type of the second target atom.

[0086] Step S1207: Determine whether the second target atom and the type of covalent bond satisfy the preset construction rules. The preset construction rules include at least the preset chemical rules.

[0087] After obtaining the newly generated second target atom, it can be determined whether the second target atom and the covalent bond type meet the preset construction rules. The preset construction rules include at least the preset chemical rules, which include at least atomic structure or group constraints.

[0088] Step S1208: If the condition is not met, determine whether the preset covalent bond generator has reached the preset number of samplings.

[0089] If the newly generated second target atom or the covalent bond type of the newly generated second target atom does not meet the preset construction rules, then it is determined whether the preset covalent bond generator has reached the preset number of samplings.

[0090] If the preset covalent bond generator has not reached the preset number of samplings, the second target sampling result of the preset covalent bond generator will continue to be generated. In other words, the process returns to step S1205 to reacquire the second target sampling result. The preset number of samplings can be determined according to the actual situation.

[0091] If the newly generated second target atom and its covalent bond type satisfy the preset construction rules, then the newly generated second target atom is added to the ligand binding pocket. After the newly generated second target atom is added to the ligand binding pocket, step S11 is executed.

[0092] Step S1209: If the target is achieved, construct the target molecule based on the second target atom.

[0093] If the preset covalent bond generator is the same as the preset sampling number, then the target molecule is constructed based on the newly generated second target atom.

[0094] Regarding step S13, if the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms, then the target molecule is constructed based on all the first target atoms contained in the target ligand binding pocket.

[0095] If the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, the target molecule can be constructed directly based on all the first target atoms in the target ligand binding pocket. The preset number of atoms can be determined according to the actual situation, for example, 50.

[0096] After obtaining the target molecule according to steps S11-S13, the target molecule is compared with the preset molecular model to determine the difference between the target molecule and the preset molecular model; if the difference is greater than the preset difference threshold, the target molecule is discarded.

[0097] If the difference between the target molecule and the preset molecular model is greater than the preset difference threshold, the target molecule is considered unqualified and can be discarded. If the difference between the target molecule and the preset molecular model is less than or equal to the preset difference threshold, the target molecule is considered qualified and can be used in subsequent pharmaceutical steps.

[0098] It should be noted that, regarding steps S11-S13, in addition to referring to... Figure 1 You can also refer to Figure 2 .

[0099] In summary, this application obtains a target ligand binding pocket; determines whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms; if the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then constructs a target molecule based on all the first target atoms in the target ligand binding pocket. This can make the generated molecular model more suitable for drug development.

[0100] Furthermore, this application improves the rationality and effectiveness of the generated target molecule by setting preset chemical rules. This application also improves the rationality of the target molecule by obtaining the covalent bond type of the newly generated second target atom and determining whether the covalent bond type of the second target atom is reasonable, making the target molecule more suitable for drug development.

[0101] This application provides, as follows: Figure 3 The illustrated molecular construction apparatus includes:

[0102] Acquisition module 31 is used to acquire the target ligand binding pocket;

[0103] The judgment module 32 is used to determine whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms;

[0104] Module 33 is used to construct the target molecule based on all the first target atoms contained in the target ligand binding pocket if the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms.

[0105] Furthermore, the judgment module 32 is also used for:

[0106] Determining whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms also includes: if the number of first target atoms in the target ligand binding pocket is not the same as the preset number of atoms;

[0107] Determine whether each of the first target atoms in the target ligand binding pocket is not a focal atom;

[0108] If none of them are focal atoms, then the target molecule is constructed based on all the first target atoms contained in the target ligand binding pocket.

[0109] Furthermore, the judgment module 32 is also used for:

[0110] Determine whether each first target atom in the target ligand binding pocket is not a focal atom, including: obtaining the first atom parameter information corresponding to each first target atom;

[0111] Based on the first atom parameter information corresponding to each first target atom, determine the probability of the focal atom corresponding to each first target atom;

[0112] If the probability of the focal atom corresponding to the first target atom is less than the preset probability of the focal atom, then the first target atom is not a focal atom.

[0113] Furthermore, the judgment module 32 is also used for:

[0114] The process of determining whether each first target atom in the target ligand binding pocket is not a focal atom also includes determining whether the number of first target atoms in the target ligand binding pocket is 0.

[0115] When the number of first target atoms in the target ligand binding pocket is not 0, and at least one first target atom is a focal atom, obtain the optimal focal atom and its parameter information among all first target atoms;

[0116] Based on the first target sampling result of the preset atom generator and the parameter information of the optimal focus atom, determine the type of the second target atom;

[0117] Based on the type of the second target atom and the parameter information of the optimal focus atom, determine the coordinate parameters of the second target atom;

[0118] Based on the second target sampling result of the preset covalent bond generator, the type of the second target atom, the parameter information of the optimal focal atom, and the coordinate parameters, the covalent bond type between the second target atom and the ligand atom corresponding to the second target atom is determined respectively. The second target sampling result can be one or more.

[0119] Construct the second target atom based on the covalent bond type, the coordinate parameters of the second target atom, and the type of the second target atom;

[0120] Determine whether the second target atom and the type of covalent bond satisfy the preset construction rules, which include at least the preset chemical rules;

[0121] If the conditions are not met, then determine whether the preset covalent bond generator has reached the preset number of samples;

[0122] If achieved, the target molecule is constructed based on the second target atom.

[0123] Furthermore, the judgment module 32 is also used for:

[0124] Determine whether the second target atom and the covalent bond type meet the preset construction rules, including: if the preset construction rules are met, add the second target atom and multiple covalent bond types to the target ligand binding pocket.

[0125] Furthermore, the judgment module 32 is also used for:

[0126] If the conditions are not met, it is determined whether the preset covalent bond generator has reached the preset number of samplings. This also includes: if the preset number of samplings has not been reached, the second target sampling result of the preset covalent bond generator is generated.

[0127] Furthermore, module 33 is also used for:

[0128] After constructing the target molecule, the target molecule is compared with the preset molecular model to determine the differences between the target molecule and the preset molecular model;

[0129] If the difference is greater than the preset difference threshold, the target molecule will be discarded.

[0130] Based on the same inventive concept, this application also provides, for example... Figure 4 An electronic device shown includes:

[0131] Processor 41;

[0132] Memory 42 is used to store executable instructions of processor 41;

[0133] The processor 41 is configured to execute a molecular construction method as described above.

[0134] Based on the same inventive concept, this application also provides a non-transitory computer-readable storage medium, which, when the instructions in the storage medium are executed by the processor 51 of an electronic device, enables the electronic device to perform a molecular construction method as described above.

[0135] Since the electronic device described in this embodiment is an electronic device used to implement the information processing method in the embodiments of this application, those skilled in the art can understand the specific implementation methods and various variations of the electronic device in this embodiment based on the information processing method described in the embodiments of this application. Therefore, how the electronic device implements the method in the embodiments of this application will not be described in detail here. Any electronic device used by those skilled in the art to implement the information processing method in the embodiments of this application falls within the scope of protection of this application.

[0136] Those skilled in the art will understand that embodiments of the present invention can be provided as methods, systems, or computer program products. Therefore, the present invention can take the form of a completely hardware embodiment, a completely software embodiment, or an embodiment combining software and hardware aspects. Furthermore, the present invention can take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0137] This invention is described with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the invention. It will 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 program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, special-purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, generate instructions for implementing the flowchart illustrations and / or block diagrams. Figure 1 One or more processes and / or boxes Figure 1 A device that provides the functions specified in one or more boxes.

[0138] These computer program instructions may also be stored in a computer-readable storage medium that can direct a computer or other programmable data processing device to function in a particular manner, such that the instructions stored in the computer-readable storage medium produce an article of manufacture including instruction means, which are implemented in a process Figure 1 One or more processes and / or boxes Figure 1 The function specified in one or more boxes.

[0139] These computer program instructions may also be loaded onto a computer or other programmable data processing equipment to cause a series of operational steps to be performed on the computer or other programmable equipment to produce a computer-implemented process, thereby providing instructions that execute on the computer or other programmable equipment for implementing the process. Figure 1 One or more processes and / or boxes Figure 1 The steps of the function specified in one or more boxes.

[0140] Although preferred embodiments of the invention have been described, those skilled in the art, upon learning the basic inventive concept, can make other changes and modifications to these embodiments. Therefore, the appended claims are intended to be interpreted as including both the preferred embodiments and all changes and modifications falling within the scope of the invention.

[0141] Obviously, those skilled in the art can make various modifications and variations to this invention without departing from its spirit and scope. Therefore, if these modifications and variations fall within the scope of the claims of this invention and their equivalents, this invention also intends to include these modifications and variations.

Claims

1. A method for constructing a molecule, characterized in that, The method includes: Obtain the target ligand binding pocket; Determine whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms; If the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms, then a target molecule is constructed based on all the first target atoms in the target ligand binding pocket. The determination of whether the number of first target atoms in the target ligand binding pocket is the same as the preset number of atoms further includes: if the number of first target atoms in the target ligand binding pocket is not the same as the preset number of atoms; determining whether each first target atom in the target ligand binding pocket is not a focal atom; if none are focal atoms, then the target molecule is constructed based on all the first target atoms in the target ligand binding pocket. The determination of whether each first target atom in the target ligand binding pocket is not a focal atom includes: obtaining first atom parameter information corresponding to each first target atom; determining the focal atom probability corresponding to each first target atom based on the first atom parameter information; when the focal atom probability corresponding to the first target atom is less than the preset focal atom probability, then the first target atom is not the focal atom.

2. The molecular construction method according to claim 1, characterized in that, The step of determining whether each first target atom in the target ligand binding pocket is not a focal atom further includes: Determine whether the number of the first target atoms contained in the target ligand binding pocket is 0; When the number of first target atoms contained in the target ligand binding pocket is not 0, and at least one first target atom is a focal atom, the optimal focal atom among all first target atoms and the parameter information of the optimal focal atom are obtained; Based on the first target sampling result of the preset atom generator and the parameter information of the optimal focal atom, the type of the second target atom is determined; Based on the type of the second target atom and the parameter information of the optimal focus atom, determine the coordinate parameters of the second target atom; Based on the second target sampling result of the preset covalent bond generator, the type of the second target atom, the parameter information of the optimal focal atom, and the coordinate parameters, the covalent bond type between the second target atom and the ligand atom corresponding to the second target atom is determined respectively. Based on the covalent bond type, the coordinate parameters of the second target atom, and the type of the second target atom, construct the second target atom; Determine whether the second target atom and the covalent bond type satisfy a preset construction rule, wherein the preset construction rule includes at least a preset chemical rule; If the conditions are not met, then determine whether the preset covalent bond generator has reached the preset number of samplings; If achieved, the target molecule is constructed based on the second target atom.

3. The molecular construction method as described in claim 2, characterized in that, The step of determining whether the second target atom and the covalent bond type satisfy the preset construction rules includes: If the preset construction rules are met, the second target atom and the multiple covalent bond types are added to the target ligand binding pocket.

4. The molecular construction method according to claim 2, characterized in that, If the condition is not met, determining whether the preset covalent bond generator has reached a preset number of samples further includes: If the preset number of samplings is not reached, the second target sampling result of the preset covalent bond generator will continue to be generated.

5. A molecular construction method as described in claim 4, characterized in that, The method further includes: After constructing the target molecule, the target molecule is compared with a preset molecular model to determine the differences between the target molecule and the preset molecular model; If the difference is greater than a preset difference threshold, the target molecule will be discarded.

6. A molecular construction device, characterized in that, A molecular construction method applicable to any one of claims 1-5, the apparatus comprising: The acquisition module is used to acquire the target ligand binding pocket; The judgment module is used to determine whether the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms; A construction module is used to construct a target molecule based on all the first target atoms contained in the target ligand binding pocket if the number of first target atoms contained in the target ligand binding pocket is the same as the preset number of atoms.

7. An electronic device, characterized in that, include: processor; Memory used to store the processor's executable instructions; The processor is configured to execute a molecular construction method as described in any one of claims 1 to 5.

8. A non-transitory computer-readable storage medium, wherein instructions in the storage medium, when executed by a processor of an electronic device, enable the electronic device to perform a molecular construction method as described in any one of claims 1 to 5.

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