Estimation system, estimation method and estimation program

Abstract

To estimate a reaction path from one or more reactants to one or more products at high speed.SOLUTION: An estimation system includes at least one processor. The at least one processor: acquires a target reaction formula representing a target chemical reaction for obtaining one or more target products from one or more target reactants; refers to a database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions; acquires from the database, a plurality of intermediate structures corresponding to a combination of one or more reaction sites matching a combination of one or more target reaction sites, as a plurality of reference structures; generates a plurality of initial structures in a process of the target chemical reaction on the basis of the plurality of reference structures such that configurations match at least between the target reaction sites and the reaction sites; and estimates a reaction path from the one or more target reactants to the one or more target products on the basis of the plurality of initial structures.SELECTED DRAWING: Figure 1

Description

[Technical Field]

[0001] One aspect of the present disclosure relates to an estimation system, an estimation method, and an estimation program. [Background technology]

[0002] Conventionally, there have been known methods for estimating a reaction path from one or more reactants to one or more products using mathematical methods. For example, Patent Document 1 describes a method for estimating the reaction path using the Nudged Elastic Band method (NEB method). [Prior art documents] [Patent documents]

[0003] [Patent Document 1] Japanese Patent Publication No. 2022-27123 Summary of the Invention [Problem to be solved by the invention]

[0004] A method for rapidly predicting reaction pathways from one or more reactants to one or more products is desirable. [Means for solving the problem]

[0005] According to one aspect of the present disclosure, the estimation system includes at least one processor. The at least one processor acquires a target reaction formula representing a target chemical reaction for obtaining one or more target products from one or more target reactants, each of the one or more target reactants including a target reactive site that contributes to the target chemical reaction, references a database storing chemical reaction data including a plurality of data records corresponding to the plurality of chemical reactions, each of the plurality of data records associating the reaction formula representing the chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the chemical reaction process, each of the one or more reactants including a reactive site that contributes to the chemical reaction, retrieves from the database a plurality of intermediate structures as a plurality of reference structures corresponding to combinations of the one or more target reactive sites that match combinations of the one or more target reactive sites, generates a plurality of initial structures in the process of the target chemical reaction based on the plurality of reference structures so that at least the target reactive site and the reactive site are aligned, and estimates a reaction path from the one or more target reactants to the one or more target products based on the plurality of initial structures.

[0006] A method for estimating chemical reactions according to an aspect of the present disclosure, which is executed by an estimation system including at least one processor, includes the steps of: acquiring a target reaction formula representing a target chemical reaction for obtaining one or more target products from one or more target reactants, each of the one or more target reactants including a target reactive site that contributes to the target chemical reaction; referencing a database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, each of the plurality of data records associating a reaction formula representing a chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the chemical reaction process, each of the one or more reactants including a reactive site that contributes to the chemical reaction; acquiring, from the database, a plurality of intermediate structures corresponding to combinations of one or more target reactive sites as a plurality of reference structures; generating, based on the plurality of reference structures, a plurality of initial structures for the process of the target chemical reaction such that the configurations of at least the target reactive sites and the reactive sites are consistent; and estimating a reaction path from the one or more target reactants to the one or more target products based on the plurality of initial structures.

[0007] A prediction program according to one aspect of the present disclosure causes a computer to execute the following steps: acquiring a target reaction formula indicating a target chemical reaction for obtaining one or more target products from one or more target reactants, wherein each of the one or more target reactants includes a target reactive site that is a site that contributes to the target chemical reaction; referencing a database that stores chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, wherein each of the plurality of data records associates a reaction formula indicating a chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the process of the chemical reaction, and wherein each of the one or more reactants includes a reactive site that is a site that contributes to the chemical reaction; acquiring from the database, as a plurality of reference structures, a plurality of intermediate structures corresponding to combinations of one or more reactive sites that match combinations of one or more target reactive sites; generating, based on the plurality of reference structures, a plurality of initial structures in the process of the target chemical reaction so that the configurations of at least the target reactive site and the reactive site match; and estimating a reaction path from the one or more target reactants to one or more target products based on the plurality of initial structures.

[0008] In one aspect of the present disclosure, a database storing chemical reaction data is referenced, and multiple intermediate structures corresponding to a combination of one or more target reactive sites are retrieved from the database as multiple reference structures. Then, multiple initial structures are generated based on the multiple reference structures, so that the configuration of at least the target reactive site and the reactive site matches. A reaction path is then estimated based on the multiple initial structures. The calculation time required to estimate a reaction path depends on the multiple initial structures. Specifically, the greater the difference between the multiple initial structures and the multiple intermediate structures on the ultimately estimated reaction path, the longer the calculation time required to reach the reaction path from the multiple initial structures tends to be. By adopting the configuration of an existing reactive site as the configuration of the target reactive site, estimation of the reaction path can be started from a state where the difference between the multiple initial structures and the multiple intermediate structures on the estimated reaction path is small. As a result, it is possible to quickly estimate a reaction path from one or more reactants to one or more products. [Effects of the Invention]

[0009] According to one aspect of the present disclosure, reaction pathways from one or more reactants to one or more products can be rapidly estimated. [Brief explanation of the drawings]

[0010] [Figure 1] FIG. 2 is a diagram illustrating an example of a functional configuration of the estimation system. [Figure 2] FIG. 2 is a diagram illustrating an example of a hardware configuration of a computer that constitutes the estimation system. [Figure 3] 10 is a flowchart illustrating an example of the operation of the estimation system. [Figure 4] FIG. 1 is a diagram showing an example of a reaction formula. [Figure 5] FIG. 1 is a diagram schematically illustrating the relationship between a plurality of initial structures and reaction pathways. DETAILED DESCRIPTION OF THE INVENTION

[0011] Various examples of the present disclosure will be described in detail below with reference to the accompanying drawings. In the description of the drawings, the same or equivalent elements are designated by the same reference numerals, and redundant description will be omitted.

[0012] [System Overview] The present disclosure relates to a prediction system for predicting a reaction pathway from one or more reactants to one or more products. In the present disclosure, the one or more reactants refer to compounds that cause a chemical reaction, the products refer to compounds obtained by the chemical reaction, and the reaction pathway refers to the process from one or more reactants to one or more products.

[0013] In the present disclosure, a chemical reaction may occur between multiple reactants or only one reactant. When a chemical reaction occurs between multiple reactants, the types of the multiple reactants may be different or the same. A chemical reaction occurring between multiple reactants may produce one product or multiple products. When a chemical reaction occurs with only one reactant, the chemical reaction includes a chemical reaction in which a reactant changes into one product by forming a new bond in the reactant, and a chemical reaction in which a reactant splits into multiple products by cleaving existing bonds in the reactant. In the present disclosure, the formulas showing these chemical reactions are referred to as reaction formulas.

[0014] Each of the one or more reactants includes a reactive site and a residual site. In the present disclosure, a reactive site refers to a site that contributes to a chemical reaction to obtain one or more products from one or more reactants, and a residual site refers to a site remaining excluding the reactive site.

[0015] In the present disclosure, one or more reactants each contain one or more reactive sites. For example, in a chemical reaction in which a new bond is formed in one reactant, the reactant may contain multiple reactive sites. Alternatively, in a chemical reaction in which an existing bond is cleaved in one reactant, the reactant may contain one reactive site. Alternatively, in a chemical reaction occurring between multiple reactants, each of the multiple reactants may contain one reactive site.

[0016] In a chemical reaction, one or more reactants do not instantly change into products, but rather change into products while gradually changing their structure. Therefore, in the reaction pathway, there are multiple structures that connect each structure of one or more reactants to the product structure. In this disclosure, such multiple structures are referred to as multiple intermediate structures. Multiple intermediate structures can also be said to be structures that represent the process of change from each structure of one or more reactants to the product structure in a chemical reaction.

[0017] In one example, the estimation system generates a plurality of intermediate structures and calculates an optimal structure for each of the plurality of intermediate structures. The estimation system then obtains a reaction path by connecting the plurality of intermediate structures after the optimal structures have been calculated. In this disclosure, the optimal structure refers to the structure of a substance when the substance is in a minimum energy state, and the process of calculating the optimal structure is referred to as structural optimization.

[0018] In one example, the estimation system repeatedly performs structural optimization on multiple intermediate structures until the change in potential energy in each intermediate structure satisfies a predetermined condition. The estimation system then estimates a reaction path by connecting the multiple intermediate structures obtained at the end of the repetition. In this disclosure, the reaction path obtained in this manner is referred to as a stable path. In this disclosure, the multiple intermediate structures initially generated in the repetition are also referred to as multiple initial structures. In other words, the multiple initial structures can be considered as the starting point for the reaction path estimation process.

[0019] [System Configuration] An example of application of an estimation system 10 according to an embodiment will be described with reference to FIG. 1. FIG. 1 is a diagram showing an example of the functional configuration of the estimation system 10. In this example, the estimation system 10 generates a plurality of initial structures and then estimates a reaction path based on the plurality of initial structures. The estimation system 10 accesses a database 20 to perform this processing.

[0020] In one example, the estimation system 10 includes functional modules including an acquisition unit 11, a generation unit 12, an estimation unit 13, and an output unit 14. The acquisition unit 11 is a functional module that acquires a target reaction formula that indicates a target chemical reaction that obtains one or more target products from one or more target reactants. In this disclosure, the target reactant and target product refer to the reactant and product that are the targets of the reaction path estimation by the estimation system 10, and the target reaction formula refers to a reaction formula that indicates a target chemical reaction that obtains the target product from the target reactant. In this disclosure, the reactive site and remaining site contained in the target reactant are referred to as the target reactive site and the target remaining site. The generation unit 12 is a functional module that generates multiple initial structures in the process of the target chemical reaction. The estimation unit 13 is a functional module that estimates reaction paths from one or more target reactants to one or more target products. The output unit 14 is a functional module that outputs processing results.

[0021] The database 20 is a device that stores chemical reaction data. In one example, the database 20 is provided in a computer system separate from the estimation system 10. Alternatively, the database 20 may be a component of the estimation system 10.

[0022] In one example, the chemical reaction data includes multiple data records corresponding to multiple chemical reactions. In this example, each data record represents a combination of a reaction formula showing a chemical reaction for obtaining one or more products from one or more reactants and multiple intermediate structures in the process of the chemical reaction. In other words, each of the multiple data records can be said to associate a reaction formula with multiple intermediate structures for the reaction formula.

[0023] The intermediate structures associated with a certain reaction formula constitute a stable pathway for the chemical reaction represented by the reaction formula. Therefore, the intermediate structures stored in database 20 can be said to be correct data that leads to a stable pathway for the chemical reaction.

[0024] FIG. 2 is a diagram showing an example of the hardware configuration of a computer 100 constituting the estimation system 10. For example, the computer 100 includes a processor 101, a main memory 102, an auxiliary memory 103, a communication control unit 104, an input device 105, and an output device 106. The processor 101 executes an operating system and application programs. The main memory 102 is composed of, for example, ROM and RAM. The auxiliary memory 103 is composed of, for example, a hard disk or flash memory, and generally stores larger amounts of data than the main memory 102. The communication control unit 104 is composed of, for example, a network card or a wireless communication module. The input device 105 is composed of, for example, a keyboard, a mouse, a touch panel, etc. The output device 106 is composed of, for example, a monitor and speakers.

[0025] Each functional module of the estimation system 10 is realized by an estimation program 110 pre-stored in the auxiliary storage unit 103. Each functional module is realized by loading the estimation program 110 onto the processor 101 or the main storage unit 102 and having the processor 101 execute the estimation program 110. The processor 101 operates the communication control unit 104, the input device 105, or the output device 106 in accordance with the estimation program 110, and reads and writes data from and to the main storage unit 102 or the auxiliary storage unit 103.

[0026] The estimation program 110 may be provided in a state of being recorded on a non-transitory recording medium such as a CD-ROM, a DVD-ROM, a semiconductor memory, etc. Alternatively, the estimation program 110 may be provided via a communication network as a data signal superimposed on a carrier wave.

[0027] The estimation system 10 may be configured with one computer 100 or may be configured with multiple computers 100. When multiple computers 100 are used, these computers 100 are connected via a communication network such as the Internet or an intranet to logically construct one estimation system 10. The estimation system 10 may also be constructed by combining multiple types of computers.

[0028] [System Operation] An example of processing by the estimation system 10 and an estimation method according to the present disclosure will be described with reference to Fig. 3. Fig. 3 is a flowchart showing an example of processing by the estimation system 10.

[0029] In step S1, the acquisition unit 11 acquires a target reaction formula. In one example, the acquisition unit 11 acquires a target reaction formula input by a user operation. The acquisition unit 11 may access a given database or file system to read the target reaction formula, or may receive the target reaction formula from another computer system.

[0030] Here, an example of the target reaction formula to be acquired will be described with reference to Fig. 4. Fig. 4 is a diagram showing an example of a reaction formula, specifically a target reaction formula showing a target chemical reaction for obtaining a target product 400 from a target reactant 200 and a target reactant 300. In this example, the chemical reaction shown in the target reaction formula is a chemical reaction that occurs between two reactants, and in this chemical reaction, one product is obtained from the two reactants.

[0031] In the example shown in Figure 4, target reactant 200 includes target reactive site 201 and target residual site 202, and target reactant 300 includes target reactive site 301 and target residual site 302. Thus, in this example, each of the target reactants includes one reactive site. In this example, target reactant 200 is styrene oxide, target reactive site 201 is ethylene oxide, and target residual site 202 is a benzene ring. Target reactant 300 is aniline, target reactive site 301 is an amino group, and target residual site 302 is a benzene ring. In this example, the target chemical reaction between styrene oxide (target reactant 200) and aniline (target reactant 300) results in target product 400. Target product 400 is (1S)-1-phenyl-2-(phenylamino)ethane-1.

[0032] Returning to FIG. 3, in step S2, the generation unit 12 extracts a reaction formula corresponding to the target reaction formula from the database 20. In one example, the generation unit 12 extracts a reaction formula having a combination of one or more reactive sites that matches the combination of one or more target reactive sites in the target reaction formula from the database 20 as a reaction formula corresponding to the target reaction formula. In the example shown in FIG. 4, the generation unit 12 extracts a reaction formula having ethylene oxide (target reactive site 201) and an amino group (target reactive site 301) as reactive sites from the database 20 as a reaction formula corresponding to the target reaction formula. The generation unit 12 may extract multiple reaction formulas from the database 20, or may extract only one reaction formula.

[0033] In step S3, the generator 12 selects one reaction formula and acquires a plurality of intermediate structures associated with the reaction formula as a plurality of reference structures. In the present disclosure, the reference structure refers to a structure that serves as a reference when generating an initial structure.

[0034] The generation unit 12 selects, from the reaction formulas extracted from the database 20, a reaction formula having a combination of one or more residual moieties similar to the combination of one or more target residual moieties as the one reaction formula. In the example shown in FIG. 4, the generation unit 12 selects, as the one reaction formula, a reaction formula having a combination of multiple residual moieties similar to the combination of two benzene rings (target residual moieties 202, 302). For example, the generation unit 12 may select, as the one reaction formula, a reaction formula having a combination of one or more residual moieties most similar to the combination of one or more target residual moieties. In this example, the generation unit 12 determines the similarity of the combination of the one or more target residual moieties by comparing the structure of the one or more target residual moieties with the structure of the one or more residual moieties. For example, the generation unit 12 may calculate the similarity between the structure of the one or more target residual moieties and the structure of the one or more residual moieties, and determine the combination most similar to the combination of one or more target residual moieties based on the similarity. The generation unit 12 acquires, as multiple reference structures, multiple intermediate structures associated with the selected reaction formula. That is, in step S3, the generation unit 12 may acquire, as multiple reference structures, multiple intermediate structures that correspond to a combination of one or more reactive sites that matches the combination of one or more target reactive sites and that correspond to a combination of one or more remaining sites that is similar to the combination of one or more target remaining sites.

[0035] In step S4, the generation unit 12 generates a plurality of initial structures for the process of the target chemical reaction based on the plurality of reference structures. In one example, the generation unit 12 sets the coordinates of each atom of each target reactant so that the arrangement of the reactive sites in the plurality of reference structures matches the arrangement of the target reactive site, and then generates a structure based on the coordinates as an initial structure.

[0036] In this example, the generation unit 12 generates multiple initial structures, for example, as follows. The generation unit 12 first calculates an optimal structure for each of one or more target reactants. The generation unit 12 then sets the coordinates of each atom of each target reactant so that the arrangement of the base end of the remainder site in the multiple reference structures matches the arrangement of the base end of the target remainder site in the optimal structure. In the present disclosure, the base end of the remainder site refers to the end of the remainder site that is bonded to the reactive site. The generation unit 12 then resets the coordinates of each atom of each target reactant so that the arrangement of the target reactive site is closest to the arrangement of the reactive site in the multiple reference structures. The generation unit 12 then replaces the arrangement of the target reactive site with the arrangement of the reactive site in the multiple reference structures based on the reset coordinates of each atom. The generation unit 12 then generates multiple initial structures based on the arrangements of the target reactive site and the target remainder site after the replacement.

[0037] In the example shown in FIG. 4, the generation unit 12 first calculates optimal structures of styrene oxide (target reactant 200) and aniline (target reactant 300). The generation unit 12 then sets the coordinates of each atom of styrene oxide and aniline so that the base end positions of each benzene ring in the multiple reference structures coincide with the base end positions of the two benzene rings (target residual sites 202, 302) in the optimal structure. The generation unit 12 then resets the coordinates of each atom of styrene oxide and aniline so that the arrangements of ethylene oxide (target reactive site 201) and amino group (target reactive site 301) are closest to the arrangements of ethylene oxide and amino groups in the multiple reference structures. The generation unit 12 then generates multiple initial structures by replacing the arrangement of ethylene oxide in styrene oxide and the arrangement of amino groups in aniline with the arrangements of ethylene oxide and amino groups in the multiple reference structures based on the reset atomic coordinates.

[0038] In step S5, the estimation unit 13 estimates a reaction path based on a plurality of initial structures. In one example, the estimation unit 13 estimates the reaction path using the Climbing Image Nudged Elastic Band (CI-NEB) method. In the CI-NEB method, calculations are performed under the assumption that each intermediate structure (initial structure) is connected to an adjacent intermediate structure by a spring along the reaction path. In the calculations, the force acting on each intermediate structure is determined, and the reaction path is estimated while taking into account the normal component to the reaction path and the restoring force of the spring. The estimation unit 13 may estimate the reaction path using the NEB method, the String method, or the LUP (Locally updated plane) method.

[0039] An example of the reaction path estimation process performed by the estimation unit 13 will be described in more detail below. In this example, the estimation unit 13 calculates the potential energy of each of a plurality of initial structures and the force, which is the first derivative of the potential energy. In this calculation, the estimation unit 13 does not introduce the spring concept described above for the intermediate structure having the highest potential energy, but instead considers the force of climbing up the potential surface. Then, the estimation unit 13 calculates the optimal structure for each initial structure based on the calculation results, thereby updating the coordinates of each atom in the initial structure.

[0040] The estimation unit 13 repeatedly executes a series of processes including calculation of potential energy and force, structure optimization, and updating of coordinates of each atom. In one example, the estimation unit 13 repeatedly executes the series of processes until the amount of change in potential energy in each initial structure becomes equal to or less than a predetermined threshold. Then, the estimation unit 13 obtains the reaction path (stable path) obtained at the end of the repetition as the estimation result.

[0041] In step S6, the estimation unit 13 determines whether to end the process. In one example, the estimation unit 13 determines whether to end the process based on the number of stable paths obtained as the estimation result. In this example, the estimation unit 13 ends the process when a predetermined number of stable paths have been obtained. The number may be, for example, 1, or 2 or more.

[0042] If the estimation unit 13 determines not to end the process (NO in step S6), the process returns to step S3. At this time, the estimation unit 13 selects one new reaction formula in step S3, obtains multiple intermediate structures associated with the new reaction formula as multiple reference structures, and then executes the processes of steps S4 and S5 again. If the estimation unit 13 determines to end the process (YES in step S6), the process proceeds to step S7.

[0043] In step S7, the output unit 14 outputs the processing result. In one example, the output unit 14 outputs the stable path obtained as the estimated result as the processing result. If the termination condition in step S6 is that multiple stable paths are obtained, the output unit 14 may output all of the stable paths. Alternatively, the output unit 14 may output one or more of the multiple stable paths as the processing result. Alternatively, the output unit 14 may output the stable path with the smallest activation energy among the multiple stable paths as the processing result. In the present disclosure, such a stable path is also referred to as the most stable path. In addition to the stable path, the output unit 14 may output at least one of the target reaction formula and multiple intermediate structures on the stable path as the processing result.

[0044] The output unit 14 may display the processing results on a display device, store the processing results in a given storage device such as a memory, or transmit the processing results to another computer system. The output unit 14 may store combinations of the target reaction formula and multiple intermediate structures on the estimated stable pathway in a database 20.

[0045] [effect] As described above, an estimation system according to one aspect of the present disclosure includes at least one processor. The at least one processor acquires a target reaction formula representing a target chemical reaction for obtaining one or more target products from one or more target reactants, where each of the one or more target reactants includes a target reactive site that contributes to the target chemical reaction. The at least one processor references a database storing chemical reaction data including a plurality of data records corresponding to the plurality of chemical reactions, where each of the plurality of data records associates the reaction formula representing the chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the chemical reaction process, where each of the one or more reactants includes a reactive site that contributes to the chemical reaction. The at least one processor retrieves from the database a plurality of reference structures corresponding to combinations of one or more reactive sites that match combinations of the one or more target reactive sites. The at least one processor generates a plurality of initial structures in the target chemical reaction process based on the plurality of reference structures, such that the configurations of at least the target reactive sites and the reactive sites match. The at least one processor estimates a reaction path from the one or more target reactants to one or more target products based on the plurality of initial structures.

[0046] A method for estimating chemical reactions according to an aspect of the present disclosure, which is executed by an estimation system including at least one processor, includes the steps of: acquiring a target reaction formula representing a target chemical reaction for obtaining one or more target products from one or more target reactants, each of the one or more target reactants including a target reactive site that contributes to the target chemical reaction; referencing a database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, each of the plurality of data records associating a reaction formula representing a chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the chemical reaction process, each of the one or more reactants including a reactive site that contributes to the chemical reaction; acquiring, from the database, a plurality of intermediate structures corresponding to combinations of one or more target reactive sites as a plurality of reference structures; generating, based on the plurality of reference structures, a plurality of initial structures for the process of the target chemical reaction such that the configurations of at least the target reactive sites and the reactive sites are consistent; and estimating a reaction path from the one or more target reactants to the one or more target products based on the plurality of initial structures.

[0047] A prediction program according to one aspect of the present disclosure causes a computer to execute the following steps: acquiring a target reaction formula indicating a target chemical reaction for obtaining one or more target products from one or more target reactants, wherein each of the one or more target reactants includes a target reactive site that is a site that contributes to the target chemical reaction; referencing a database that stores chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, wherein each of the plurality of data records associates a reaction formula indicating a chemical reaction for obtaining one or more products from the one or more reactants with a plurality of intermediate structures in the process of the chemical reaction, and wherein each of the one or more reactants includes a reactive site that is a site that contributes to the chemical reaction; acquiring from the database, as a plurality of reference structures, a plurality of intermediate structures corresponding to combinations of one or more reactive sites that match combinations of one or more target reactive sites; generating, based on the plurality of reference structures, a plurality of initial structures in the process of the target chemical reaction so that the configurations of at least the target reactive site and the reactive site match; and estimating a reaction path from the one or more target reactants to one or more target products based on the plurality of initial structures.

[0048] In this aspect, a database storing chemical reaction data is referenced, and a plurality of intermediate structures corresponding to a combination of one or more target reactive sites that matches the combination of one or more target reactive sites are obtained from the database as a plurality of reference structures. Then, a plurality of initial structures are generated based on the plurality of reference structures, so that the arrangement of at least the target reactive site and the reactive site matches, and a reaction path is estimated based on the plurality of initial structures. This allows for rapid estimation of a reaction path from one or more reactants to one or more products.

[0049] This effect will be explained in more detail with reference to FIG. 5. FIG. 5 is a diagram schematically illustrating the relationship between multiple initial structures and a reaction path. The example shown in FIG. 5 shows a finally estimated reaction path RP, multiple intermediate structures 500 on the reaction path RP, multiple initial structures 600 generated by the estimation system 10, and multiple initial structures 700 generated by a conventional method. In the graph shown in FIG. 5, the vertical axis represents potential energy and the horizontal axis represents reaction coordinate. In the graph shown in FIG. 5, the positive direction of the horizontal axis (reaction coordinate) is the direction of the chemical reaction.

[0050] The calculation time required to estimate a reaction path depends on the initial structures. Specifically, the greater the difference between the initial structures and the intermediate structures on the ultimately estimated reaction path, the longer the calculation time required to arrive at the reaction path from the initial structures.

[0051] In the example shown in FIG. 5 , an estimation process is performed using a plurality of initial structures 600 or a plurality of initial structures 700 as a starting point, and the positions of each initial structure 600, 700 converge to the position of a corresponding intermediate structure 500 among a plurality of intermediate structures 500. As a result, a reaction path RP is estimated. Here, when the positions of the plurality of initial structures 600 and the plurality of initial structures 700 are compared with the positions of the plurality of intermediate structures 500, it is found that the positions of the plurality of initial structures 600 are closer to the positions of the corresponding intermediate structures 500 than the positions of the plurality of initial structures 700. In other words, compared to conventional methods, the estimation system 10 performs calculations after setting a starting point (a plurality of initial structures 600) at a position closer to the calculation result (a plurality of intermediate structures 500).

[0052] By adopting the placement of existing reactive sites for the placement of the target reactive site, it is possible to start the estimation of the reaction pathway from a state where the difference between multiple initial structures and multiple intermediate structures on the estimated reaction pathway is small, thereby enabling the rapid estimation of reaction pathways from one or more reactants to one or more products.

[0053] In another aspect of the prediction system, each of the one or more target reactants may include a target residue site other than the target reactive site, or each of the one or more reactants may include a residue site other than the reactive site. In this aspect of the prediction system, the at least one processor may acquire, as the multiple reference structures, multiple intermediate structures that further correspond to combinations of one or more residue sites similar to the combination of the one or more target residue sites. In this case, prediction of the reaction path can be started from a state in which the difference between the multiple initial structures and the multiple intermediate structures on the predicted reaction path is even smaller. As a result, it is possible to more quickly predict the reaction path from one or more reactants to one or more products.

[0054] [Variations] Various examples of the present disclosure have been described above in detail. However, the present disclosure is not limited to the above examples. Various modifications can be made to the present disclosure without departing from the spirit and scope of the present disclosure.

[0055] In this disclosure, the expression "at least one processor executes a first process, executes a second process, ... executes an nth process" or a corresponding expression is a concept that includes cases where the entity executing the n processes from the first process to the nth process (i.e., the processor) changes midway through. In other words, this expression is a concept that includes both cases where all n processes are executed by the same processor and cases where the processor changes among the n processes according to an arbitrary policy.

[0056] The information processing method executed by at least one processor is not limited to the above examples. For example, some of the steps or processes described above may be omitted, or the steps may be executed in a different order. Furthermore, any two or more of the steps described above may be combined, or some of the steps may be modified or deleted. Alternatively, other steps may be executed in addition to the steps described above. [Explanation of symbols]

[0057] 10...estimation system, 11...acquisition unit, 12...generation unit, 13...estimation unit, 14...output unit, 20...database.

Claims

1. at least one processor; the at least one processor: obtaining a target reaction equation that describes a target chemical reaction for obtaining one or more target products from one or more target reactants, wherein each of the one or more target reactants includes a target reactive site that is a site that contributes to the target chemical reaction; A database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions is referenced, wherein each of the plurality of data records associates a reaction formula showing a chemical reaction for obtaining one or more products from one or more reactants with a plurality of intermediate structures in the course of the chemical reaction, and each of the one or more reactants includes a reactive site that is a site that contributes to the chemical reaction; Obtaining the plurality of intermediate structures corresponding to the combination of one or more of the target reactive sites from the database as a plurality of reference structures; generating a plurality of initial structures in the course of the target chemical reaction based on the plurality of reference structures so that the configurations are consistent at least between the target reactive site and the reactive site; predicting reaction pathways from the one or more target reactants to the one or more target products based on the plurality of initial structures; Estimation system.

2. each of the one or more target reactants includes a target remainder site that is a site other than the target reaction site; each of the one or more reactants comprises a residual moiety other than the reactive moiety; the at least one processor: acquiring, as the plurality of reference structures, the plurality of intermediate structures that further correspond to one or more combinations of the remaining portions similar to one or more combinations of the target remaining portions; The estimation system of claim 1 .

3. 1. An estimation method performed by an estimation system comprising at least one processor, comprising: obtaining a target reaction equation representing a target chemical reaction for obtaining one or more target products from one or more target reactants, each of the one or more target reactants including a target reaction site that contributes to the target chemical reaction; a step of referencing a database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, each of the plurality of data records relating a reaction formula showing a chemical reaction for obtaining one or more products from one or more reactants to a plurality of intermediate structures in the course of the chemical reaction, each of the one or more reactants including a reactive site that is a site that contributes to the chemical reaction; obtaining, from the database, the plurality of intermediate structures corresponding to the combination of one or more of the reactive sites that matches the combination of one or more of the target reactive sites, as a plurality of reference structures; generating a plurality of initial structures in the course of the target chemical reaction based on the plurality of reference structures so that the configurations are consistent at least between the target reaction site and the reaction site; predicting reaction pathways from the one or more target reactants to the one or more target products based on the plurality of initial structures; Including, Estimation method.

4. obtaining a target reaction equation representing a target chemical reaction for obtaining one or more target products from one or more target reactants, each of the one or more target reactants including a target reaction site that contributes to the target chemical reaction; a step of referencing a database storing chemical reaction data including a plurality of data records corresponding to a plurality of chemical reactions, each of the plurality of data records relating a reaction formula showing a chemical reaction for obtaining one or more products from one or more reactants to a plurality of intermediate structures in the course of the chemical reaction, each of the one or more reactants including a reactive site that is a site that contributes to the chemical reaction; obtaining, from the database, the plurality of intermediate structures corresponding to the combination of one or more of the reactive sites that matches the combination of one or more of the target reactive sites, as a plurality of reference structures; generating a plurality of initial structures in the course of the target chemical reaction based on the plurality of reference structures so that the configurations are consistent at least between the target reaction site and the reaction site; predicting reaction pathways from the one or more target reactants to the one or more target products based on the plurality of initial structures; An estimation program that causes a computer to execute the above.

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