Ligand dissociation path prediction method and system based on atomic resistance constraint
By using an atomic resistance constraint-based method, an initial direction set is generated and spatial obstruction is determined to select the optimal dissociation path. This solves the problems of reliance on manual experience and low computational efficiency in existing technologies, and realizes the automation and efficient prediction of ligand dissociation paths.
Patent Information
- Application Number
- CN202510938137.X
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Filing Date
- 2025-07-08
- Publication Date
- 2025-11-14
AI Technical Summary
Existing methods for predicting ligand dissociation pathways rely on human experience, are prone to producing non-physically penetrating receptor structures, and are computationally inefficient, making them difficult to automate and scale up.
By using an atomic resistance constraint-based method, an initial direction set is generated and spatial obstruction is determined. The direction with the fewest obstructing atoms is selected as the initial traction direction. The average number of ligand atoms blocked is calculated by combining the agitation direction set, and the optimal dissociation path is selected.
It achieves automated and high-precision prediction of ligand dissociation pathways, avoids non-physical path penetration, improves computational efficiency, and is suitable for large-scale pathway prediction in complex receptor environments.
Smart Images
Figure CN120954525A_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of computer-aided drug design and molecular dynamics simulation technology, and in particular to a method and system for predicting ligand dissociation paths based on atomic resistance constraints. Background Technology
[0002] In the field of computer-aided drug design, ligand dissociation path prediction technology is crucial for evaluating the stability of drug-target binding, and its accuracy directly affects the reliability of binding free energy calculation. However, current methods for this technology still have technical bottlenecks.
[0003] However, existing mainstream methods suffer from two types of technical bottlenecks: First, geometrically simplified methods (such as the centroid connection method) ignore atomic spatial volume, which can lead to non-physical penetration of the acceptor structure when generating dissociation directions. Therefore, molecular dynamics parameters need to be manually adjusted to avoid penetration, and the dissociation path depends on human experience and cannot be automated. Second, physical simulation-based methods (such as unbiased molecular dynamics) can ensure the rationality of the path, but they are computationally inefficient. The calculation time for the dissociation path of a single system is greater than 200 nanoseconds, and it takes even longer for complex systems, making it difficult to apply on a large scale to actual virtual screening. Summary of the Invention
[0004] Therefore, the purpose of this invention is to overcome the shortcomings of existing technologies, such as reliance on human experience for ligand dissociation path prediction, easy generation of non-physical penetration receptor structures, and low computational efficiency.
[0005] To address the aforementioned technical problems, this invention provides a method and system for predicting ligand dissociation paths based on atomic resistance constraints. The method includes the following steps:
[0006] S1: Obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms;
[0007] S2: Calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors with the centroid coordinates of the ligand atoms as the center to form an initial direction set;
[0008] S3: Perform spatial obstacle determination on each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction;
[0009] S4: Generate a set of agitation directions based on the initial traction direction; calculate the average number of ligand atoms blocked in each agitation direction vector in the set of agitation directions, and select the optimal dissociation direction according to the average number of ligand atoms blocked to obtain the optimal ligand dissociation path.
[0010] In one embodiment of the present invention, in step S1, the spatial distance d between the ligand atom and the receptor atom ij is calculated using the Euclidean distance formula: And when d ij < pull_distance, mark this receptor atom as a blocking atom, where i represents the i-th receptor atom, y represents the y-th ligand atom, the coordinates of the receptor atom are (x i , y i , z i ), the coordinates of the ligand atom are (x j , y j , z j ), and pull_distance is a preset spatial distance threshold.
[0011] In one embodiment of the present invention, in step S2, the method for calculating the centroid coordinates of ligand atoms is:
[0012]
[0013] where N is the number of ligand atoms, is the coordinate vector of the i-th ligand atom.
[0014] In one embodiment of the present invention, in step S3, the method for performing spatial hindrance determination on each direction vector in the initial direction set is:
[0015] For each direction vector in the initial direction set calculate the displacement vector from the receptor atom to the centroid of the ligand atom and its modulus calculate the radial expansion angle expasion_angle of the receptor atom;
[0016] calculate whether the angle α between the displacement vector and this direction vector satisfies cosα > cos(θ + expasion_angle). If it satisfies, it is determined that this receptor atom does not hinder the current direction; where θ is a preset cone half-angle.
[0017] In one embodiment of the present invention, in step S4, the method for generating the agitation direction set is as follows: the initial traction direction is disturbed by a small-angle rotation matrix and normalized by a unit vector.
[0018] In one embodiment of the present invention, in step S4, the method for calculating the average number of ligand atoms blocked in each stirring direction vector in the stirring direction set is as follows: for the stirring direction vector and the corresponding ligand atom, it is determined whether the ligand atom is blocked by each acceptor atom in the current direction vector, the number of blocked atoms is counted, and the average number of blocked ligand atoms is calculated as the average number of ligand atoms blocked in that direction.
[0019] In one embodiment of the present invention, the method for obtaining the optimal dissociation direction in step S4 is as follows: the stirring direction vector corresponding to the average number of blocked ligand atoms is taken as the optimal dissociation direction.
[0020] Based on the same inventive concept, this invention also provides a ligand dissociation path prediction system based on atomic resistance constraints, comprising the following modules:
[0021] The structure extraction module is used to obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms.
[0022] The initial direction generation module is used to calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors centered on the centroid coordinates of the ligand atoms to form the initial direction set.
[0023] The traction direction selection module is used to determine the spatial obstruction of each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction.
[0024] The dissociation path generation module is used to generate a set of agitation directions based on the initial traction direction; calculate the average number of ligand atoms blocked in each agitation direction vector in the set of agitation directions; select the optimal dissociation direction based on the average number of ligand atoms blocked; and obtain the optimal ligand dissociation path.
[0025] The present invention also provides an electronic device, which includes a processor, a memory, and a bus system. The processor and the memory are connected through the bus system. The memory is used to store instructions, and the processor is used to execute the instructions stored in the memory to implement the ligand dissociation path prediction method based on atomic resistance constraints.
[0026] The present invention also provides a computer storage medium storing a computer software product, the computer software product including several instructions for causing a computer device to execute the ligand dissociation path prediction method based on atomic resistance constraints.
[0027] Compared with the prior art, the above-described technical solution of the present invention has the following advantages:
[0028] The ligand dissociation path prediction method based on atomic resistance constraints provided by this invention does not rely on human experience and can automatically complete the screening and optimization of dissociation directions. It overcomes the problem of non-physical path penetration easily generated by the traditional centroid connection method, and also avoids the defects of high computational cost and low efficiency of unbiased molecular dynamics methods. By constructing an initial direction set and introducing a cone region atomic counting and average blocking number evaluation mechanism, this method significantly improves the automation level and computational efficiency of path generation while ensuring the physical rationality of the path, and is suitable for large-scale ligand dissociation path prediction tasks in complex acceptor environments. Attached Figure Description
[0029] To make the content of this invention easier to understand, the invention will be further described in detail below with reference to specific embodiments and accompanying drawings, wherein...
[0030] Figure 1 This is a flowchart illustrating a ligand dissociation path prediction method based on atomic resistance constraints provided in an embodiment of the present invention.
[0031] Figure 2 This is a comparison chart of ligand dissociation path prediction results in embodiments of the present invention;
[0032] Figure 3 This is a schematic diagram of a ligand dissociation path prediction system based on atomic resistance constraints provided in an embodiment of the present invention. Detailed Implementation
[0033] The present invention will be further described below with reference to the accompanying drawings and specific embodiments, so that those skilled in the art can better understand and implement the present invention. However, the embodiments described are not intended to limit the present invention.
[0034] Example 1:
[0035] Reference Figure 1 As shown, this invention provides a method for predicting ligand dissociation paths based on atomic resistance constraints. The method includes the following steps:
[0036] S1: Obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms;
[0037] S2: Calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors with the centroid coordinates of the ligand atoms as the center to form an initial direction set;
[0038] S3: Perform spatial obstacle determination on each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction;
[0039] S4: Based on the initial traction direction, generate a set of agitation directions; calculate the average number of ligand atoms blocked in each agitation direction vector in the set of agitation directions, select the optimal dissociation direction based on the average number of ligand atoms blocked, and obtain the optimal ligand dissociation path.
[0040] In this embodiment, a two-step strategy is employed. First, the centroids of the ligand atoms are used as reference points to perform preliminary direction filtering on the spherical direction set, selecting the initial direction with the fewest obstructing atoms. Then, a perturbation direction set is generated based on this initial direction, and the average number of obstructions in each direction is evaluated based on the distribution of all ligand atoms, further filtering to determine the optimal dissociation direction. This two-step structure reduces computational complexity while improving the physical accuracy and directional stability of path selection, combining the advantages of global search and local fine-tuning.
[0041] As can be seen from the above, this technical solution quantifies the spatial hindrance environment of the ligand-receptor complex, generates a globally uniform directional sampling set based on the ligand centroid, selects the initial traction direction with the least macroscopic resistance using the conical region screening method, and finally fine-tunes the perturbation direction in the neighborhood of the initial direction and determines the optimal dissociation path by minimizing the atomic-level blocking number, thereby achieving automatic and high-precision prediction of the ligand dissociation path.
[0042] Specifically, in this embodiment, in step S1, the three-dimensional coordinate data of the receptor atom and the ligand atom are extracted from the known structural file of the ligand-receptor complex.
[0043] The receptor atomic coordinates are represented as follows: Where i represents the i-th acceptor atom, i = 1, 2, ..., K, and K is the total number of acceptor atoms; the coordinates of the ligand atoms are represented as follows: where j represents the j-th ligand atom, j = 1, 2, …, N, i = 1, 2, …, N, and N is the total number of ligand atoms.
[0044] Further, for each group of receptor atoms and ligand atoms the Euclidean distance formula is used for distance calculation: This calculation needs to iterate through all ligand-receptor atom combinations; when d ij < pull_distance, mark this receptor atom as a blocking atom, where pull_distance is a preset spatial distance threshold, and a typical value is obtain the blocking atom set Ω and the ligand atom coordinate set
[0045] Specifically, in step S2, the method for calculating the centroid coordinates of ligand atoms is:
[0046]
[0047] where N is the number of ligand atoms, is the coordinate vector of the i-th ligand atom.
[0048] Taking the ligand centroid as the origin, 5000 candidate direction vectors are generated by spherical uniform sampling, and the sampling method is: randomly generate the azimuth angle and the polar angle ω = cos -1 u, where u ∈ [-1, 1] is uniformly distributed, and the direction vector Each direction vector is a unit vector, that is, it satisfies
[0049] Further, in step S3, the method for determining spatial hindrance for each direction vector in the initial direction set is:
[0050] For each direction vector in the initial direction set calculate the displacement vector from the receptor atom to the ligand atom centroid and its modulus calculate the radial expansion angle expasion_angle of the receptor atom;
[0051] calculate the displacement vector and the angle α between this direction vector If cosα > cos(θ + expasion_angle) is satisfied, it is determined that this receptor atom does not block the current direction; where θ is the preset cone half-angle.
[0052] Specifically, each direction vector in the initial direction set First, the displacement vector from the acceptor atom to the centroid of the ligand atom is calculated. and its modulus
[0053] Wherein, the receptor atom coordinates are (r x ,r y ,r z The centroid coordinates of the ligand atom are (c x ,c y ,c z ).
[0054] Furthermore, the radial spread angle of the acceptor atom is calculated based on the acceptor atom radius (atom_radius).
[0055]
[0056] Calculate the displacement vector With this direction vector The included angle α between them satisfies If cos(θ+expasion_angle), then it is determined that the acceptor atom does not obstruct the current direction; where θ is a preset cone half angle, typically 45°.
[0057] Furthermore, the number of obstructing atoms within the range of each directional vector is accumulated, and the directional vector with the fewest obstructing atoms is selected as the initial traction direction.
[0058] Furthermore, in step S4, the method for generating the agitation direction set is as follows: the initial traction direction is disturbed by a small-angle rotation matrix and normalized to a unit vector.
[0059] Specifically, with Based on this, 200 perturbation directions are generated using a small-angle rotation matrix and normalized to unit vectors.
[0060] Wherein, rotation_matrix represents a small-angle rotation matrix, and the rotation angle δ∈[-3°,3°].
[0061] Further, in step S4, the method for calculating the average number of ligand atoms blocked in each stirring direction vector in the stirring direction set is as follows: for the stirring direction vector and the corresponding ligand atom, determine whether the ligand atom is blocked by each acceptor atom in the current direction vector, count the number of blocked atoms, calculate the average number of blocked ligand atoms, and use it as the average number of ligand atoms blocked in that direction.
[0062] Specifically, for each stirring direction and each ligand atom Traversing all acceptor atoms Where i = 1, 2, ..., K, and K is the total number of acceptor atoms.
[0063] Calculate the vector between the ligand atom and the acceptor atom. Its modulus
[0064] Calculate the direction angle α between the vector and the stirring direction. ij If satisfied Then it is determined that the acceptor atom does not obstruct the current direction.
[0065] Where atom_radius represents the atomic radius. The preset blocking angle is typically 1°.
[0066] For each stirring direction Calculate the number of blocked ligand atoms for all ligand atoms, whereby the average number of blocked ligand atoms is the average number of blocked atoms for each ligand atom.
[0067] Further, in step S4, the method for obtaining the optimal dissociation direction is as follows: the stirring direction vector corresponding to the average number of blocked ligand atoms is taken as the optimal dissociation direction, and the optimal ligand dissociation path is determined according to the optimal dissociation direction.
[0068] In this embodiment, since a large number of perturbation direction vectors need to be traversed one by one and the average number of blocked ligand atoms corresponding to them needs to be evaluated, the serial computation method incurs a large computational overhead. To address this, a parallel computing framework is introduced, which divides the blocking evaluation process for each direction into tasks and distributes them to different processes for independent computation. This improves the processing efficiency of direction optimization and can significantly shorten the running time in high-throughput screening scenarios.
[0069] Comparing the actual performance of existing geometric simplification methods (such as the centroid connection method) with the path prediction scheme of this invention in complex receptor structures, such as... Figure 2 As shown, Figure 2 A shows the ligand dissociation path generated by the traditional method. Since the spatial arrangement of the acceptor atoms is not fully considered, and only the centroid line is used as the direction for traction, the dissociation path penetrates the key structure of the acceptor, resulting in a non-physical path and a high simulation failure rate. Figure 2 B shows the path generated by this invention. The direction selected by counting atoms in the conical region and optimizing the local gradient can effectively avoid the obstruction region, allowing the ligand to dissociate smoothly along the low-resistance path, ensuring the continuity and physical rationality of the path.
[0070] Example 2:
[0071] Based on the same inventive concept as Embodiment 1, this invention also provides a ligand dissociation path prediction system based on atomic resistance constraints, used to implement the steps of the ligand dissociation path prediction method based on atomic resistance constraints described in Embodiment 1. (Refer to...) Figure 3 As shown, the ligand dissociation path prediction system based on atomic drag constraint includes: a structure extraction module, an initial direction generation module, a traction direction selection module, and a dissociation path generation module; wherein,
[0072] The structure extraction module is used to obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms.
[0073] The initial direction generation module is used to calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors centered on the centroid coordinates of the ligand atoms to form an initial direction set.
[0074] The traction direction selection module is used to determine the spatial obstruction of each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction.
[0075] The dissociation path generation module is used to generate a set of agitation directions based on the initial traction direction; calculate the average number of ligand atoms blocked in each agitation direction vector in the set of agitation directions; select the optimal dissociation direction based on the average number of ligand atoms blocked; and obtain the optimal ligand dissociation path.
[0076] This embodiment proposes a ligand dissociation path prediction system based on atomic resistance constraints, which is used to implement the aforementioned ligand dissociation path prediction method based on atomic resistance constraints. Therefore, the specific implementation of the ligand dissociation path prediction system based on atomic resistance constraints can be found in the aforementioned embodiment section of the ligand dissociation path prediction based on atomic resistance constraints.
[0077] Example 3:
[0078] The present invention also provides an electronic device, which includes a processor, a memory, and a bus system. The processor and the memory are connected through the bus system. The memory is used to store instructions, and the processor is used to execute the instructions stored in the memory to implement the ligand dissociation path prediction method based on atomic resistance constraints described in Embodiment 1.
[0079] Example 4:
[0080] The present invention also provides a computer storage medium storing a computer software product, the computer software product including several instructions for causing a computer device to execute the ligand dissociation path prediction method based on atomic resistance constraint described in Embodiment 1.
[0081] Those skilled in the art will understand that embodiments of this application can be provided as methods, systems, or computer program products. Therefore, this application can take the form of a completely hardware embodiment, a completely software embodiment, or an embodiment combining software and hardware aspects. Furthermore, this application 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.
[0082] This application is described with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of this application. 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... Figure 1 One or more processes and / or boxes Figure 1 A device that provides the functions specified in one or more boxes.
[0083] 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.
[0084] 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.
[0085] Obviously, the above embodiments are merely illustrative examples for clear explanation and are not intended to limit the implementation. Those skilled in the art will recognize that other variations or modifications can be made based on the above description. It is neither necessary nor possible to exhaustively list all possible implementations here. However, obvious variations or modifications derived therefrom are still within the scope of protection of this invention.
Claims
1. A method for predicting ligand dissociation paths based on atomic resistance constraints, characterized in that, Includes the following steps: S1: Obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms; S2: Calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors with the centroid coordinates of the ligand atoms as the center to form an initial direction set; S3: Perform spatial obstacle determination on each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction; S4: Generate a set of agitation directions based on the initial traction direction; The average number of ligand atoms blocked in each agitation direction vector in the agitation direction set is calculated. The optimal dissociation direction is selected based on the average number of ligand atoms blocked, and the optimal ligand dissociation path is obtained.
2. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1, characterized in that: In step S1, the spatial distance d between the ligand atom and the receptor atom ij is calculated using the Euclidean distance formula: and when d ij <pull_distance, mark the receptor atom as a blocking atom, where i represents the i-th receptor atom, y represents the y-th ligand atom, the coordinates of the receptor atom are (x i , y i , z i ), the coordinates of the ligand atom are (x j , y j , z j ), and pull_distance is a preset spatial distance threshold.
3. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1, characterized in that: In step S2, the method for calculating the centroid coordinates of the ligand atoms is as follows: Where N is the number of ligand atoms, Let be the coordinate vector of the i-th ligand atom.
4. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1, characterized in that: In step S3, the method for determining spatial obstruction for each direction vector in the initial direction set is as follows: For each direction vector in the initial direction set Calculate the displacement vector from the acceptor atom to the centroid of the ligand atom. and its modulus Calculate the radial expansion angle (expasion_angle) of the receptor atom; Calculate the displacement vector With this direction vector If the included angle α between the two atoms satisfies cosα>cos(θ+expasion_angle), then it is determined that the acceptor atom does not obstruct the current direction; where θ is a preset cone half angle.
5. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1, characterized in that: In step S4, the method for generating the agitation direction set is as follows: the initial traction direction is disturbed by a small-angle rotation matrix and normalized to a unit vector.
6. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1, characterized in that: In step S4, the method for calculating the average number of ligand atoms blocked in each stirring direction vector in the stirring direction set is as follows: for the stirring direction vector and the corresponding ligand atom, determine whether the ligand atom is blocked by each acceptor atom in the current direction vector, count the number of blocked atoms, calculate the average number of blocked ligand atoms, and use it as the average number of blocked ligand atoms in that direction.
7. The ligand dissociation path prediction method based on atomic resistance constraint according to claim 1 or 6, characterized in that: In step S4, the optimal dissociation direction is obtained by using the stirring direction vector corresponding to the average number of blocked ligand atoms as the optimal dissociation direction.
8. A ligand dissociation path prediction system based on atomic resistance constraints, characterized in that: Includes the following modules: The structure extraction module is used to obtain the structure of the ligand-receptor complex, extract the three-dimensional coordinates of the ligand atoms and receptor atoms from the structure, calculate the spatial distance between the ligand atoms and receptor atoms, filter the receptor atoms according to the spatial distance to obtain multiple blocking atoms, and extract the coordinate set of the ligand atoms. The initial direction generation module is used to calculate the centroid coordinates of the ligand atoms based on the coordinate set of the ligand atoms, and generate uniformly distributed direction vectors centered on the centroid coordinates of the ligand atoms to form the initial direction set. The traction direction selection module is used to determine the spatial obstruction of each direction vector in the initial direction set, accumulate the number of obstructing atoms within the range of each direction vector, and select the direction vector with the fewest obstructing atoms as the initial traction direction. The dissociation path generation module is used to generate a set of agitation directions based on the initial traction direction; The average number of ligand atoms blocked in each agitation direction vector in the agitation direction set is calculated. The optimal dissociation direction is selected based on the average number of ligand atoms blocked, and the optimal ligand dissociation path is obtained.
9. An electronic device, characterized in that, The electronic device includes a processor, a memory, and a bus system. The processor and the memory are connected through the bus system. The memory is used to store instructions, and the processor is used to execute the instructions stored in the memory to implement the ligand dissociation path prediction method based on atomic resistance constraints as described in any one of claims 1-7.
10. A computer storage medium, characterized in that, The computer storage medium stores a computer software product, the computer software product including several instructions for causing a computer device to execute the ligand dissociation path prediction method based on atomic resistance constraints as described in any one of claims 1-7.