Information processing device, information processing method, and information processing program

Abstract

This information processing device is equipped with at least one processor. Said processor performs processing which involves: receiving an input of structure data which expresses the structure of a chemical substance and an evaluation function for evaluating the specific performance of the chemical substance; extracting a known chemical substance, the basic structure of which is shared by the input structure represented by the inputted structure data, from a database for recording structure data which expresses said chemical substance structure for each of a plurality of known chemical substances; generating a novel structure by modifying the input structure on the basis of the extracted known chemical substance structure or modifying the extracted known chemical substance structure; deriving an indicator value pertaining to specific performance for the generated novel structure; deriving an evaluation value for the novel structure on the basis of the derived indicator value and the evaluation function; and displaying the novel structure according to the evaluation value.

Description

Technical Field

[0001] The disclosed technology relates to an information processing apparatus, an information processing method, and an information processing program.

Background Art

[0002] The following technologies are known as technologies related to the design support of chemical substances. For example, in Japanese Patent Application Laid-Open No. 2006-323833, (1) a first step of preparing the geometry of a physiologically active compound to be designed by extracting atomic coordinates from a compound having a specific physiological activity and a known structure, (2) a second step of obtaining the molecular structure of a candidate compound by arranging possible combinations of atomic species so as to satisfy the relationship of the bond order between atoms with respect to the geometry prepared in the first step, and (3) a third step of evaluating the molecular structure of the candidate compound obtained in the second step by an activity score obtained from a model for predicting the physiological activity of the compound. A method for designing a physiologically active compound is described.

[0003] In Japanese Patent Application Laid-Open No. 2001-58962, an input device for inputting target required characteristics and library creation conditions, a molecular structure library creation unit for comprehensively storing molecular structures that can be theoretically generated based on the library creation conditions to create a molecular structure library, and a characteristic evaluation unit for evaluating the characteristics of the molecular structures stored in the molecular structure library using computational science techniques and extracting molecular structures expected to have characteristics that match the required characteristics. A molecular structure extraction device, and an output device for outputting the molecular structure extracted by the molecular structure extraction device. A molecular structure development support system is described. [[ID=z18]]

Summary of the Invention

Problems to be Solved by the Invention

[0004] In the structural design of chemical substances, designers use an editor to create the structure. The editor takes the chemical structure as input and outputs the molecular weight and performance index values ​​corresponding to that structure. This information is crucial for designing chemical structures that produce substances exhibiting desired performance. Therefore, designers constantly consider the performance index values ​​output by the editor while designing. Existing editors can output molecular weight and performance index values ​​based on the input structure, but they do not have the functionality to suggest a chemical structure that exhibits the desired performance. Consequently, designing a chemical structure that exhibits the desired performance is done through trial and error by the designer, placing a heavy burden on them.

[0005] The disclosed technology was developed in light of the above points and aims to support the structural design of chemical substances that exhibit desired performance. [Means for solving the problem]

[0006] The information processing device relating to the disclosed technology is an information processing device equipped with at least one processor, the processor receiving input of structural data indicating the structure of a chemical substance and an evaluation function for evaluating the specific performance of a chemical substance, extracting known chemical substances from a database recording structural data indicating the structure of each of a plurality of known chemical substances, the input structure and the basic structure that are common to the input structure indicated by the input structural data, generating a new structure by modifying the input structure based on the structure of the extracted known chemical substance or a new structure by modifying the structure of the extracted known chemical substance, deriving an index value for a specific performance of the generated new structure, deriving an evaluation value for the new structure based on the derived index value and the evaluation function, and processing to display the new structure according to the evaluation value.

[0007] The processor may generate a novel structure by adding substructures associated with the basic structure of the extracted known chemical substance to the input structure. Alternatively, the processor may generate a novel structure by removing substructures associated with the basic structure of the input structure from the input structure.

[0008] The processor may perform processing to display the differences between the new structure and the input structure in a manner that allows recognition. The processor may rank multiple new structures based on their evaluation values ​​and display the ranking results of the multiple new structures in a manner that allows recognition. The processor may derive specific performance index values ​​for the input structure and display the derived index values ​​for both the input structure and the new structures. The processor may display only the new structures whose evaluation values ​​are above a threshold among the multiple new structures generated.

[0009] The information processing method related to the disclosed technology involves the following steps, performed by a processor in an information processing device: receiving input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of a chemical substance; extracting known chemical substances from a database that records structural data showing the structure of each of several known chemical substances, the input structure shown by the input structural data and the basic structure are common; generating a new structure by modifying the input structure or the structure of the extracted known chemical substance based on the structure of the extracted known chemical substance; deriving an index value for a specific performance of the generated new structure; deriving an evaluation value for the new structure based on the derived index value and evaluation function; and displaying the new structure according to the evaluation value.

[0010] The information processing program relating to the disclosed technology is a program that causes the processor of an information processing device to execute the following processes: accept input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of a chemical substance; extract known chemical substances from a database that records structural data showing the structure of each of several known chemical substances, the input structure shown by the input structural data and the basic structure are common; generate a new structure by modifying the input structure or a new structure by modifying the structure of the extracted known chemical substance based on the structure of the extracted known chemical substance; derive index values ​​for specific performance of the generated new structure; derive an evaluation value for the new structure based on the derived index value and evaluation function; and display the new structure according to the evaluation value. [Effects of the Invention]

[0011] The disclosed technology makes it possible to support the structural design of chemical substances that exhibit desired performance. [Brief explanation of the drawing]

[0012] [Figure 1] This figure shows an example of the hardware configuration of an information processing device according to an embodiment of the disclosed technology. [Figure 2] This figure shows an example of chemical substance structure data represented in graph format. [Figure 3] This figure shows an example of a chemical substance database according to an embodiment of the disclosed technology. [Figure 4] This is a functional block diagram showing an example of the functional configuration of an information processing device according to an embodiment of the disclosed technology. [Figure 5] This figure shows an example of an input substructure according to an embodiment of the disclosed technology. [Figure 6] This figure shows an example of an extraction chemical structure according to an embodiment of the disclosed technology. [Figure 7] This figure shows an example of a novel structure according to an embodiment of the disclosed technology. [Figure 8] This figure shows an example of a display format for a novel structure according to an embodiment of the disclosed technology. [Figure 9] This figure shows an example of a display format for a novel structure according to an embodiment of the disclosed technology. [Figure 10] This is a flowchart showing an example of the display process flow according to an embodiment of the disclosed technology. [Figure 11] This is a functional block diagram showing an example of the functional configuration of an information processing device according to another embodiment of the disclosed technology. [Figure 12] This figure shows an example of a substructure database according to an embodiment of the disclosed technology. [Modes for carrying out the invention]

[0013] An example of the disclosed embodiment will be described below with reference to the drawings. In each drawing, identical or equivalent components and parts are given the same reference numerals, and redundant descriptions will be omitted as appropriate.

[0014] Figure 1 shows an example of the hardware configuration of an information processing device 10 according to an embodiment of the disclosed technology.

[0015] The information processing device 10 includes a CPU (Central Processing Unit) 101, a memory 102 as a temporary storage area, and a storage unit 103. The information processing device 10 also includes a display unit 104 such as a liquid crystal display, an input unit 105 comprising input devices such as a keyboard and mouse, and a network interface 106 connected to a network. The CPU 101, memory 102, storage unit 103, display unit 104, input unit 105, and network interface 106 are each connected to a bus 108.

[0016] The storage unit 103 is implemented by a non-volatile storage medium such as a HDD (Hard Disk Drive), SSD (Solid State Drive), or flash memory. The storage unit 103 stores an information processing program 110 and a chemical substance database 120. The CPU 101 reads the information processing program 110 from the storage unit 103, expands it in the memory 102, and executes it. Examples of the information processing device 10 include a server computer and the like. The CPU 101 is an example of a processor in the disclosed technology.

[0017] The information processing device 10 is used for the structural design of chemical substances and has a function as a molecular design editor. The structural data representing the structure of the chemical substances handled by the information processing device 10 according to the present embodiment is expressed in a graph format. FIG. 2 is a diagram showing an example of the structural data 200 of a chemical substance expressed in a graph format. The structural data 200 expressed in a graph format represents the atoms constituting the chemical substance by nodes 201 and represents the bonds between the atoms by edges ②. Note that the format of the structural data handled by the information processing device 10 is not limited to the graph format and may be, for example, a character string format such as a DNA (DeoxyriboNucleic Acid) base sequence.

[0018] FIG. 3 is a diagram showing an example of the chemical substance database 120 stored in the storage unit 103. The chemical substance database 120 records the structural data representing the overall structure of each of a plurality of known chemical substances. The structural data is expressed in a graph format. At least one index value representing the performance of the chemical substance is associated with each of the structural data. Examples of the index value include boiling point, melting point, glass transition temperature, partition coefficient, density, viscosity, thermal expansion coefficient, molecular weight, and the like. The index value may be, for example, a measured value or a nominal value obtained by past experiments.

[0019] It should be noted that there is a small error in the original text where "edges ②" is used. It should probably be "edges 202". This has been corrected in the translation.FIG. 4 is a functional block diagram showing an example of the functional configuration of the information processing apparatus 10. The information processing apparatus 10 includes a reception unit 11, a search unit 12, a generation unit 13, a first derivation unit 14, a second derivation unit 15, and a display processing unit 16. By executing the information processing program 110 by the CPU 101, the information processing apparatus 10 functions as the reception unit 11, the search unit 12, the generation unit 13, the first derivation unit 14, the second derivation unit 15, and the display processing unit 16.

[0020] A user who performs chemical substance structure design using the information processing apparatus 10 inputs a chemical structure that the chemical substance to be designed may contain into the information processing apparatus 10. The chemical structure input into the information processing apparatus 10 is referred to as an input structure hereinafter. FIG. 5 is a diagram showing an example of the input structure 300. In FIG. 5, the nodes constituting the basic structure 300A of the input structure 300 are hatched. The basic structure will be described later. The input of the input structure to the information processing apparatus 10 can be performed by operating the input unit 105. The reception unit 11 receives structure data indicating the input structure input by the user, and supplies this to the search unit 12 and the generation unit 13.

[0021] Also, the user inputs an evaluation function for evaluating a specific performance of the chemical substance into the information processing apparatus 10. An evaluation value obtained by evaluating the performance of the newly generated structure generated by the generation unit 13 is derived using the evaluation function. The evaluation function is formulated such that the evaluation value becomes higher as the performance of the generated new structure approaches the target. For example, when performing chemical substance structure design by setting target values for the boiling point and partition coefficient, the boiling point and partition coefficient of the new structure are used as variables of the evaluation function. The evaluation function is formulated such that the evaluation value becomes higher as the boiling point and partition coefficient of the new structure approach the target. Note that the details of the new structure will be described later. The input of the evaluation function to the information processing apparatus 10 can be performed by operating the input unit 105. The reception unit 11 receives the evaluation function input by the user, and supplies this to the second derivation unit 15.

[0022] The search unit 12 searches the chemical substance database 120 for known chemical substances whose basic structure is common to the input structure received by the reception unit 11 and extracts them. The basic structure is the structure that forms the skeleton of the chemical substance, and may be, for example, the structure corresponding to the main chain. The basic structure may be a predefined one. If there are multiple known chemical substances in the chemical substance database 120 that have the same basic structure as the input structure, the search unit 12 extracts all of them. The structure of the chemical substance extracted by the search unit 12 will be referred to as the extracted chemical structure below. Figure 6 shows an example of the extracted chemical structure 400. In Figure 6, the nodes that constitute the basic structure 400A of the extracted chemical structure 400 are hatched. The basic structure 400A in the two extracted chemical structures 400 shown in Figure 6 is the same as the basic structure 300A in the input structure 300 shown in Figure 5. The search unit 12 supplies the structure data representing the extracted chemical structure to the generation unit 13.

[0023] The generation unit 13 generates a new structure by modifying the input structure based on the extracted chemical structure. For example, the generation unit 13 generates a new structure by adding a substructure associated with the basic structure of the extracted chemical structure to the input structure. Alternatively, the generation unit 13 generates a new structure by deleting a substructure associated with the basic structure of the input structure from the input structure. A substructure is a part of the structure that makes up a chemical substance and is a structure associated with the basic structure.

[0024] Figure 7 shows an example of a novel structure 500 produced by the generation unit 13. The novel structure 500 shown on the left of Figure 7 is obtained by adding the substructure 400B, which is attached to the bottom of the basic structure 400A of the extracted chemical structure 400 shown on the left of Figure 6, to the corresponding location on the input structure 300 shown in Figure 5. In the left of Figure 7, the structure corresponding to the input structure is shown with hatching, and the substructure added to the input structure is shown with a dashed line. The novel structure 500 shown in the center of Figure 7 is obtained by adding the substructure 400B, which is attached to the bottom of the basic structure 400A of the extracted chemical structure 400 shown on the right of Figure 6, to the corresponding location on the input structure 300 shown in Figure 5. In the center of Figure 7, the structure corresponding to the input structure is shown with hatching, and the substructure added to the input structure is shown with a dashed line. The novel structure 500 shown on the right of Figure 7 is obtained by removing the substructure 300B attached to the basic structure 300A of the input structure 300 shown in Figure 5 from the input structure 300. In Figure 7 (right), the structure corresponding to the input structure is shown with hatching, and the substructures removed from the input structure are shown with dashed lines.

[0025] The generation unit 13 generates a new structure such that the new structure is different from the structure of a known chemical substance recorded in the chemical substance database 120. The generation unit 13 supplies the generated new structure to the first output unit 14 and the display processing unit 16.

[0026] The first derivation unit 14 derives index values ​​related to the performance of the new structure generated by the generation unit 13. The index values ​​derived by the first derivation unit 14 include those related to performance set as variables in the evaluation function received by the reception unit 11. For example, if the boiling point and the partition coefficient are set as variables in the evaluation function, the first derivation unit 14 derives at least the boiling point and the partition coefficient for the new structure. The first derivation unit 14 may derive the index values ​​using a known estimation method such as QSAR (Quantitative Structure-Activity Relationship). QSAR is a method that estimates the physical properties of chemical substances based on their chemical structure using a mathematical model. If multiple new structures are generated by the generation unit 13, the first derivation unit 14 derives index values ​​for each of the multiple new structures. The first derivation unit 14 supplies the derived index values ​​to the second derivation unit 15 and the display processing unit 16.

[0027] The second derivation unit 15 derives an evaluation value for the new structure by substituting the index value derived by the first derivation unit 14 into the variables of the evaluation function. This evaluation value is a numerical value that evaluates the specific performance of the new structure. The higher the evaluation value derived by the second derivation unit 15, the closer the performance of the new structure is to the target. If multiple new structures are generated by the generation unit 13, the second derivation unit 15 derives an evaluation value for each of the multiple new structures. The second derivation unit 15 supplies the derived evaluation value to the display processing unit 16.

[0028] The display processing unit 16 performs the process of displaying the new structure generated by the generation unit 13 on the display unit 104 according to the evaluation value derived by the second derivation unit 15. Figure 8 is a diagram showing an example of the display form of the new structure 500 displayed on the display screen 104A of the display unit 104. The display processing unit 16 performs the process of displaying the new structure 500 in a manner that allows the difference from the input structure to be recognized. For example, a substructure of the new structure 500 that has been added to the input structure may be displayed in a different color from the input structure. Alternatively, a substructure that has been deleted from the input structure may be displayed blinking.

[0029] When multiple new structures are generated, the display processing unit 16 ranks the multiple new structures based on their evaluation values ​​and displays the multiple new structures 500 in a manner that allows the ranking results to be recognized. For example, as illustrated in Figure 8, the display processing unit 16 arranges and displays the multiple new structures 500 in order from left to right on the display screen 104A in descending order of evaluation values. Alternatively, the display processing unit 16 may arrange and display the multiple new structures in order from top to bottom on the display screen 104A in descending order of evaluation values. The display processing unit 16 also displays the derived index values ​​and evaluation values ​​for the new structures 500 together with the new structures 500. Regarding index values, only those related to performance set as variables in the evaluation function (i.e., those that contribute to the evaluation value) may be selectively displayed.

[0030] Furthermore, the display processing unit 16 may explicitly display how the index values ​​for specific performance of the new structure have changed compared to the input structure, as illustrated in Figure 9. Figure 9 illustrates a display format that shows both the index values ​​for the input structure and the index values ​​for the new structure. In this case, the first derivation unit 14 derives index values ​​not only for the new structure but also for the input structure. In addition, if multiple new structures are generated, the display processing unit 16 may display only the new structures whose evaluation values ​​are equal to or greater than a threshold.

[0031] Figure 10 is a flowchart showing an example of the display processing flow performed by the CPU 101 executing the information processing program 110. In step S1, the reception unit 11 receives structure data indicating the input structure entered by the user by operating the input unit 105. In step S2, the reception unit 11 receives the evaluation function entered by the user by operating the input unit 105.

[0032] In step S3, the search unit 12 searches the chemical substance database 120 for known chemicals whose basic structure is common to the input structure received in step S1. material Search for and extract.

[0033] In step S4, the generation unit 13 generates a new structure by modifying the input structure received in step S1, based on the structure of the known chemical substance extracted in step S3 (i.e., the extracted chemical structure). The generation unit 13 generates the new structure, for example, by adding a substructure associated with the basic structure of the extracted known chemical substance to the input structure. Alternatively, the generation unit 13 generates the new structure, for example, by deleting a substructure associated with the basic structure of the input structure from the input structure.

[0034] In step S5, the first derivation unit 14 derives index values ​​related to specific performance for the new structure generated in step S4. The index values ​​derived in this step include those related to performance set as variables in the evaluation function.

[0035] In step S6, the second derivation unit 15 derives an evaluation value for the new structure based on the index value derived in step S5 and the evaluation function received in step S2.

[0036] In step S7, the display processing unit 16 performs a process to display the new structure generated in step S4 on the display unit 104 according to the evaluation value derived in step S6. For example, if multiple new structures are generated, the display processing unit 16 performs a process to rank the multiple new structures based on the evaluation value and displays the multiple new structures in a manner that allows the ranking result to be recognized.

[0037] As described above, the information processing device 10 according to the embodiment of the disclosed technology generates a new structure by modifying the input structure based on the structure of a known chemical substance whose input structure and basic structure are common, and performs a process to display the new structure according to the evaluation value derived for the new structure. According to the information processing device 10, the new structure is presented to the user in a display manner based on the evaluation value, making it possible to support the structural design of a chemical substance that exhibits desired performance.

[0038] Furthermore, since new structures are generated based on known chemical structures that share common input and basic structures, it is possible to generate more feasible new structures compared to generating new structures randomly. In addition, by displaying the differences between the new structure and the input structure in a recognizable manner, it becomes easier to understand the substructures that have been added to or removed from the input structure. Furthermore, by displaying multiple new structures in a recognizable manner that shows the ranking results according to the evaluation value, it becomes easier to identify the one with the most desirable performance among the multiple new structures. Also, as shown in Figure 10, by displaying the index values ​​derived for both the input structure and the new structure, it becomes possible to understand how the index values ​​of the new structures have changed compared to the input structure. Furthermore, by displaying only the new structures whose evaluation values ​​are above a threshold among the multiple new structures, it becomes possible to present only the new structures with desirable performance to the user.

[0039] In the above embodiment, the generation unit 13 illustrates a case where it generates a new structure by modifying the input structure based on a known chemical structure (i.e., an extracted chemical structure) in which the input structure and the basic structure are common. However, the embodiment is not limited to this. The generation unit 13 may also generate a new structure by modifying an extracted chemical structure. For example, a new structure may be generated by changing the connection position of a substructure 400B attached to the basic structure 400A of the extracted chemical structure 400. Alternatively, a new structure may be generated by adding a substructure 400B of another extracted chemical structure 400 to the basic structure 400A of the extracted chemical structure 400. Furthermore, a new structure may be generated by substituting a substructure 400B of the extracted chemical structure 400 with a substructure 400B of another extracted chemical structure 400. Additionally, a new structure may be generated by deleting a substructure 400B of the extracted chemical structure 400. Furthermore, a new structure may be generated by a combination of the addition, substitution, and deletion of substructures described above.

[0040] [Second Embodiment] Figure 11 is a functional block diagram showing an example of the functional configuration of an information processing device 10 according to a second embodiment of the disclosed technology. The information processing device 10 according to the second embodiment includes a partial structure database 130. The partial structure database 130 is stored in a storage unit 103.

[0041] Figure 12 shows an example of a substructure database 130. The substructure database 130 records substructure data representing each of several known substructures. The substructure database records the structures of functional groups such as carboxyl groups, aldehyde groups, and hydroxyl groups as substructures. The structural data of the substructures is represented in graph format. Each piece of structural data for a substructure is associated with at least one index value that represents the performance of that substructure. Examples of index values ​​include the presence or absence of carcinogenicity, the presence or absence of toxicity, and the degree to which it is soluble in water. The index values ​​may be, for example, measured values ​​obtained from past experiments or nominal values.

[0042] Similar to the first embodiment, the generation unit 13 generates a new structure by modifying the input structure based on the extracted chemical structure illustrated in Figure 6. For example, the generation unit 13 generates a new structure by adding a substructure associated with the basic structure of the extracted chemical structure to the input structure. Alternatively, the generation unit 13 generates a new structure by deleting a substructure associated with the basic structure of the input structure from the input structure.

[0043] In this embodiment, the generation unit 13 determines which substructures to add to the input structure and which substructures to remove from the input structure by referring to the substructure database 130. If the generation unit 13 finds a substructure in the extracted chemical structure illustrated in Figure 6 that is the same as a substructure recorded in the substructure database 130, it determines whether the performance of that substructure satisfies predetermined conditions. This determination is made based on index values ​​recorded in the substructure database 130 corresponding to the substructure. The conditions are set in advance by the user. For example, the toxicity level of the substructure is below a threshold. If the generation unit 13 determines that the performance of the substructure satisfies the conditions, it adds the substructure to the input structure. On the other hand, if the generation unit 13 determines that the performance of the substructure does not satisfy the conditions, it excludes the substructure from being added to the input structure. This prevents substructures with undesirable performance from being added to the input structure.

[0044] Furthermore, if the generation unit 13 finds a substructure in the input structure illustrated in Figure 5 that is the same as a substructure recorded in the substructure database 130, it determines whether the performance of that substructure meets predetermined conditions. This determination is made based on index values ​​recorded in the substructure database 130 corresponding to the substructure. The conditions are set in advance by the user. For example, the conditions may include that the specific performance of the substructure meets the requirements. If the generation unit 13 determines that the performance of the substructure does not meet the conditions, it will remove the substructure from the input structure. On the other hand, if the generation unit 13 determines that the performance of the substructure meets the conditions, it will exclude the substructure from being removed from the input structure. This prevents substructures with desirable performance from being removed from the input structure.

[0045] In this way, by referring to the substructure database 130, it is possible to select substructures to be added to the input structure and substructures to be removed from the input structure, thereby suppressing the generation of new structures that do not meet performance requirements.

[0046] In the above embodiment, the hardware structure of the processing unit that executes various processes, such as the receiving unit 11, the search unit 12, the generation unit 13, the first derivation unit 14, the second derivation unit 15, and the display processing unit 16, can be any of the following types of processors. As mentioned above, these types of processors include a CPU, which is a general-purpose processor that executes software (programs) and functions as various processing units, as well as programmable logic devices (PLDs), such as FPGAs (Field Programmable Gate Arrays), whose circuit configuration can be changed after manufacturing, and dedicated electrical circuits, such as ASICs (Application Specific Integrated Circuits), which have circuit configurations specifically designed to execute specific processes.

[0047] A single processing unit may consist of one of these various processors, or it may consist of a combination of two or more processors of the same or different types (for example, a combination of multiple FPGAs, or a combination of a CPU and an FPGA). Alternatively, multiple processing units may be composed of a single processor.

[0048] Examples of configuring multiple processing units with a single processor include, firstly, a configuration where one or more CPUs and software combine to form a single processor, as exemplified by client and server computers, and this processor functions as multiple processing units. Secondly, a configuration using a processor that realizes the functions of the entire system, including multiple processing units, on a single IC (Integrated Circuit) chip, as exemplified by System-on-a-Chip (SoC). Thus, various processing units are configured, in terms of hardware structure, using one or more of the above-mentioned processors.

[0049] Furthermore, the hardware structure of these various processors can more specifically utilize electrical circuits, which are combinations of circuit elements such as semiconductor devices.

[0050] Furthermore, although the above embodiment describes an embodiment in which the information processing program 110 is pre-stored (installed) in the storage unit 103, the invention is not limited to this. The information processing program 110 may be provided in the form of a recording medium such as a CD-ROM (Compact Disc Read Only Memory), DVD-ROM (Digital Versatile Disc Read Only Memory), or USB (Universal Serial Bus) memory. Alternatively, the information processing program 110 may be provided in the form of a download from an external device via a network.

[0051] Furthermore, the disclosure of Japanese Patent Application No. 2021-001611, filed on January 7, 2021, is incorporated herein by reference in its entirety. In addition, all documents, patent applications, and technical standards described herein are incorporated herein by reference to the same extent as if each individual document, patent application, and technical standard were specifically and individually noted to be incorporated by reference.

Claims

1. An information processing device comprising at least one processor, The aforementioned processor, It accepts input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of the chemical substance. From a database containing structural data representing the structure of each of several known chemical substances, known chemical substances whose basic structure is common to the input structure shown by the input structural data are extracted. A new structure is generated by modifying the input structure based on the structure of the extracted known chemical substance, or by modifying the structure of the extracted known chemical substance. For the newly generated structure, an index value relating to the specific performance is derived. Based on the derived index values ​​and evaluation function, the evaluation value of the new structure is derived. The new structure is displayed according to the aforementioned evaluation value. An information processing device that performs processing.

2. The processor generates the novel structure by adding substructures associated with the basic structure of the extracted known chemical substance to the input structure. The information processing apparatus according to claim 1, which performs processing.

3. The processor generates the new structure by deleting from the input structure the substructures that are associated with the basic structure of the input structure. The information processing apparatus according to claim 2, which performs processing.

4. The processor displays the difference between the new structure and the input structure in a manner that allows for recognition. An information processing apparatus according to any one of claims 1 to 3, which performs processing.

5. The aforementioned processor, Multiple of the aforementioned new structures are ranked based on the evaluation values, Displaying a plurality of the novel structures in a manner that allows recognition of the ranking results. An information processing apparatus according to any one of claims 1 to 4, which performs processing.

6. The aforementioned processor, Regarding the input structure, an index value relating to the specific performance is derived, The index values ​​derived for each of the aforementioned input structure and the aforementioned new structure are displayed. An information processing apparatus according to any one of claims 1 to 5, which performs processing.

7. The processor performs a process to display only the new structures whose evaluation value is equal to or greater than the threshold value among the multiple new structures that have been generated. The information processing apparatus according to any one of claims 1 to 6.

8. It accepts input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of the chemical substance. From a database containing structural data representing the structure of each of several known chemical substances, known chemical substances whose basic structure is common to the input structure shown by the input structural data are extracted. A new structure is generated by modifying the input structure based on the structure of the extracted known chemical substance, or by modifying the structure of the extracted known chemical substance. For the newly generated structure, an index value relating to the specific performance is derived. Based on the derived index values ​​and evaluation function, the evaluation value of the new structure is derived. The new structure is displayed according to the aforementioned evaluation value. An information processing method in which processing is performed by a processor provided in an information processing device.

9. It accepts input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of the chemical substance. From a database containing structural data representing the structure of each of several known chemical substances, known chemical substances whose basic structure is common to the input structure shown by the input structural data are extracted. A new structure is generated by modifying the input structure based on the structure of the extracted known chemical substance, or by modifying the structure of the extracted known chemical substance. For the newly generated structure, an index value relating to the specific performance is derived. Based on the derived index values ​​and evaluation function, the evaluation value of the new structure is derived. The new structure is displayed according to the aforementioned evaluation value. An information processing program that causes a processor in an information processing device to execute a process.

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