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

Abstract

This information processing device: performs a control to display on a display device the structure of the chemical substance of an object to be processed, and a first index value indicating the function or structure of said chemical substance; accepts an operation to change the structure of the chemical substance displayed on the display device; performs a control to display on the display device the structure of the chemical substance after the change operation, and a second index value indicating the function or structure of the chemical substance after the change operation; and, when there is a partial structure that contributes to the change in value from the first index value to the second index value in the chemical substance after the change operation, performs a control to highlight the display of said partial structure.

Description

[Technical Field]

[0001] The present disclosure relates to an information processing device, an information processing method, and an information processing program. [Background technology]

[0002] Japanese Patent Laid-Open Publication No. 1-161578 discloses a method for supporting molecular design by displaying a first chemical structural formula, displaying a second chemical structural formula obtained by completing a partial structure substituted in the displayed first chemical structural formula, and displaying properties possessed by the second chemical structural formula. Summary of the Invention [Problem to be solved by the invention]

[0003] In the chemical design stage, designers use a molecular design editor to design the structure of a chemical substance, an example of which is ChemDraw (registered trademark).

[0004] However, because existing molecular design editors primarily have molecular design functions, when the structure of a chemical substance is changed in the molecular design editor, it is difficult to understand how the change will affect the index value of the chemical substance.

[0005] The present disclosure has been made in consideration of the above circumstances, and aims to provide an information processing device, an information processing method, and an information processing program that can grasp the impact on the index value of a chemical substance when the structure of the chemical substance is changed. [Means for solving the problem]

[0006] The information processing device of the present disclosure is an information processing device having at least one processor, wherein the processor controls the display of the structure of the chemical substance to be processed and a first index value representing the performance or structure of the chemical substance on a display device, accepts a change operation on the structure of the chemical substance displayed on the display device, controls the display of the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation, and, if the chemical substance after the change operation has a partial structure that contributes to a change in value from the first index value to the second index value, controls the highlighting of the partial structure.

[0007] In the information processing device of the present disclosure, the processor may perform control to display both the first index value and the second index value when the first index value and the second index value are different.

[0008] In addition, the information processing device of the present disclosure may determine that a partial structure that contributes to a change in value from a first index value to a second index value exists when a partial structure contained in the chemical substance after the change operation exists in partial structure data in which partial structures of the chemical substance are associated with index values ​​representing the performance or structure of the partial structure.

[0009] Furthermore, in the information processing device of the present disclosure, the processor may further perform control to highlight a portion in which the structure of the chemical substance has changed before and after the change operation.

[0010] Furthermore, the information processing method of the present disclosure is a method in which a processor provided in an information processing device controls the display of the structure of the chemical substance to be processed and a first index value representing the performance or structure of the chemical substance on a display device, accepts a change operation on the structure of the chemical substance displayed on the display device, controls the display of the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation, and, if the chemical substance after the change operation has a partial structure that contributes to a change from the first index value to the second index value, controls the highlighting of the partial structure.

[0011] In addition, the information processing program of the present disclosure causes a processor provided in an information processing device to execute the following processes: control the display of the structure of the chemical substance to be processed and a first index value representing the performance or structure of the chemical substance on a display device; accept a change operation on the structure of the chemical substance displayed on the display device; control the display of the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation on the display device; and, if the chemical substance after the change operation has a partial structure that contributes to a change from the first index value to the second index value, control the highlighting of the partial structure. [Effects of the Invention]

[0012] According to the present disclosure, it is possible to grasp the effect on the index value of a chemical substance when the structure of the chemical substance is changed. [Brief explanation of the drawings]

[0013] [Figure 1] FIG. 2 is a block diagram illustrating an example of a hardware configuration of an information processing device. [Figure 2] FIG. 1 is a diagram for explaining a graph showing the structure of a chemical substance. [Figure 3] FIG. 10 is a diagram for explaining partial structure data. [Figure 4] FIG. 10 is a diagram illustrating an example of partial structure data. [Figure 5] FIG. 2 is a block diagram illustrating an example of a functional configuration of an information processing device. [Figure 6] FIG. 10 is a diagram showing an example of a first display screen. [Figure 7] FIG. 10 is a diagram showing an example of a second display screen. [Figure 8] 10 is a flowchart illustrating an example of highlighting processing. [Figure 9] FIG. 10 is a diagram for explaining a specific example. [Figure 10] FIG. 10 is a diagram for explaining a specific example. DETAILED DESCRIPTION OF THE INVENTION

[0014] Hereinafter, examples of embodiments for carrying out the technology of the present disclosure will be described in detail with reference to the drawings.

[0015] First, the hardware configuration of an information processing device 10 according to this embodiment will be described with reference to Fig. 1. As shown in Fig. 1, the information processing device 10 includes a CPU (Central Processing Unit) 20, a memory 21 as a temporary storage area, and a non-volatile storage unit 22. The information processing device 10 also includes a display 23 such as a liquid crystal display, an input device 24 such as a keyboard and a mouse, and a network I / F (Interface) 25 connected to a network. The CPU 20, memory 21, storage unit 22, display 23, input device 24, and network I / F 25 are connected to a bus 26. Examples of the information processing device 10 include a personal computer and a server computer.

[0016] The storage unit 22 is realized by a hard disk drive (HDD), a solid state drive (SSD), a flash memory, or the like. The storage unit 22 serving as a storage medium stores an information processing program 30. The CPU 20 reads the information processing program 30 from the storage unit 22, expands it in the memory 21, and executes the expanded information processing program 30.

[0017] The storage unit 22 also stores partial structure data 32. The partial structure data 32 will be described with reference to FIGS.

[0018] As an example, as shown in Fig. 2, the information processing device 10 according to this embodiment handles structure data representing the structure of a chemical substance in a graph format. In this structure data, atoms are represented as nodes and bonds are represented as edges. Note that the format of the structure data is not limited to the graph format. For example, a character string format such as a DNA (DeoxyriboNucleic Acid) base sequence may also be used as the format of the structure data.

[0019] As an example, as shown in Figure 3, a partial structure constituting a chemical substance may affect an index value representing the performance or structure of the chemical substance. Hereinafter, a partial structure constituting a chemical substance will be referred to as a "partial structure." Examples of index values ​​representing the performance of a chemical substance include the degree of carcinogenicity, toxicity, and water solubility. Examples of index values ​​representing the structure of a chemical substance include molecular weight and the number of ring structures. Hereinafter, when index values ​​representing the performance and index values ​​representing the structure of a chemical substance are collectively referred to as "index values," they will simply be referred to as "index values."

[0020] An example of the substructure data 32 is shown in Fig. 4. As shown in Fig. 4, the substructure data 32 associates a substructure of a chemical substance with the type of index value of the substructure and the index value. The substructure data 32 also includes multiple combinations of the substructure and the type of index value of the substructure and the index value. The subgraph in Fig. 4 refers to structure data in which the substructure is represented in a graph format. This substructure data 32 is created in advance, for example, based on the empirical knowledge of an expert. Note that in the substructure data 32, one type of index value may be associated with one substructure, or multiple types of index values ​​may be associated with one substructure.

[0021] Next, the functional configuration of the information processing device 10 according to this embodiment will be described with reference to Fig. 5. As shown in Fig. 5, the information processing device 10 includes a first reception unit 40, a first derivation unit 42, a first display control unit 44, a second reception unit 50, a second derivation unit 52, a determination unit 54, and a second display control unit 56. When the CPU 20 executes the information processing program 30, the information processing device 10 functions as the first reception unit 40, the first derivation unit 42, the first display control unit 44, the second reception unit 50, the second derivation unit 52, the determination unit 54, and the second display control unit 56.

[0022] The first receiving unit 40 receives structural data representing the structure of a chemical substance to be processed, which has been designed by a user using a molecular design editor. The first derivation unit 42 derives a first index value representing the performance or structure of the chemical substance to be processed, based on the structural data received by the first receiving unit 40. For example, the first derivation unit 42 derives the first index value based on an actual measurement value obtained through a past experiment. Note that, if an actual measurement value does not exist, the first derivation unit 42 may derive the first index value using a known method such as QSAR (Quantitative Structure-Activity Relationship).

[0023] The first display control unit 44 controls the display 23 to display the structure of the chemical substance to be processed represented by the structural data received by the first receiving unit 40 and the first index value of the chemical substance derived by the first derivation unit 42.

[0024] Fig. 6 shows an example of the first display screen displayed on the display 23 under the control of the first display control unit 44. As shown in Fig. 6, the first display screen according to this embodiment includes two display areas A1 and A2. A graph showing the structure of the chemical substance to be processed is displayed in the display area A1. The first index value of the chemical substance to be processed is displayed in the display area A2. Fig. 6 shows an example in which three types of first index values ​​are displayed.

[0025] The user performs a change operation on the structure of the chemical substance displayed on the display 23. Examples of this change operation include adding, replacing, or deleting nodes and edges. The second accepting unit 50 accepts the change operation on the structure of the chemical substance displayed on the display 23.

[0026] Similar to the first derivation unit 42, the second derivation unit 52 derives a second index value representing the performance or structure of the chemical substance after the change operation based on the structure data representing the structure of the chemical substance after the change operation by the user.

[0027] When the first index value and the second index value are different, the determination unit 54 determines whether the chemical substance after the change operation contains a substructure that contributes to the change from the first index value to the second index value. Specifically, the determination unit 54 determines whether the substructure data 32 contains a substructure included in the chemical substance after the change operation, and whether the substructure is associated with an index value of the same type as the index value whose value has changed. Based on this determination, the determination unit 54 determines whether the substructure that contributes to the change from the first index value to the second index value exists. In making this determination, the determination unit 54 targets the substructure affected by the change operation. Examples of substructures affected by the change operation include a substructure including an added node, a substructure including a replaced node, and a substructure including a node that was connected to a deleted node.

[0028] The second display control unit 56 controls the display of the structure of the chemical substance after the change operation and the second index value of the chemical substance after the change operation on the display 23. Furthermore, when the determination unit 54 determines that a partial structure that contributes to the change from the first index value to the second index value exists in the chemical substance after the change operation, the second display control unit 56 controls the highlighting of the partial structure.

[0029] Furthermore, when the first index value and the second index value are different, the second display control unit 56 performs control to display both the first index value and the second index value. Furthermore, the second display control unit 56 performs control to highlight a portion where the structure of the chemical substance has changed before and after the change operation.

[0030] FIG. 7 shows an example of the second display screen displayed on the display 23 under the control of the second display control unit 56. As shown in FIG. 7, the second display screen according to this embodiment includes two display areas A1 and A2, similar to the first display screen. A graph showing the structure of the chemical substance after the change operation is displayed in the display area A1. In addition, in this graph, portions of the chemical substance structure that have changed before and after the change operation are highlighted. In the example of FIG. 7, the added nodes are highlighted by being filled in with a preset color.

[0031] In addition, the second index value of the chemical substance after the change operation is displayed in the display area A2. In addition, if the first index value and the second index value are different, both the first index value and the second index value are displayed in the display area A2. Figure 7 shows an example in which the first index value of "index value 2" is "20" and the second index value is "30".

[0032] In addition, in the display area A1, a partial structure that contributes to the change in value from the first index value to the second index value is highlighted. In Fig. 7, an example is shown in which the partial structure enclosed by a dashed line including the added node is the partial structure that contributes to the change in value from the first index value to the second index value. For example, the partial structure is highlighted by filling the area enclosed by the dashed line with a preset transparency and a preset color.

[0033] Next, the operation of the information processing device 10 according to this embodiment will be described with reference to Fig. 8. The CPU 20 executes the information processing program 30, thereby executing the highlighting process shown in Fig. 8. The highlighting process is executed, for example, when a user inputs an execution instruction via the input device 24.

[0034] 8, the first receiving unit 40 receives structural data representing the structure of a chemical substance to be processed, which has been designed by a user using a molecular design editor. In step S12, the first derivation unit 42 derives a first index value for the chemical substance to be processed, based on the structural data received in step S10, as described above.

[0035] In step S14, the first display control unit 44 performs control to display the structure of the chemical substance to be processed, represented by the structure data received in step S10, and the first index value of that chemical substance derived in step S12, on the display 23. By this control, the first display screen shown in Fig. 6 as an example is displayed on the display 23.

[0036] In step S16, the second receiving unit 50 receives a change operation for the structure of the chemical substance displayed on the display 23 in step S14. In step S18, the second derivation unit 52 derives a second index value for the chemical substance after the change operation, based on the structure data representing the structure of the chemical substance after the change operation by the user, as described above.

[0037] In step S20, the determination unit 54 determines whether the first index value derived in step S12 is different from the second index value derived in step S18. If this determination is positive, the process proceeds to step S22. In step S22, the second display control unit 56 controls the display 23 to display the structure of the chemical substance after the change operation and the second index value of the chemical substance after the change operation. At this time, the second display control unit 56 controls the display of both the first index value and the second index value for index values ​​that differ from the first index value. Furthermore, at this time, the second display control unit 56 controls the highlighting of parts of the chemical substance where the structure has changed before and after the change operation.

[0038] In step S24, the determination unit 54, as described above, refers to the substructure data 32 and determines whether or not the chemical substance after the change operation contains a substructure that contributes to the change from the first index value to the second index value. If this determination is affirmative, the process proceeds to step S26. In step S26, the second display control unit 56 performs control to highlight the substructure that contributes to the change from the first index value to the second index value. By the control of steps S22 and S26, the second display screen shown in FIG. 7 as an example is displayed on the display 23. When the process of step S26 ends, the highlighting process ends.

[0039] On the other hand, if the determination in step S20 is negative, the process proceeds to step S28. In step S28, the second display control unit 56 controls the display of the structure of the chemical substance after the change operation and the second index value of the chemical substance after the change operation on the display 23. At this time, the second display control unit 56 controls the highlighting of the portion of the chemical substance whose structure has changed before and after the change operation. When the process in step S28 ends, the highlighting process ends. Furthermore, if the determination in step S24 is negative, the highlighting process ends.

[0040] Next, a specific example will be described with reference to Figures 9 and 10. Here, an example will be described in which a user designs a benzene ring using a molecular design editor. Also, here, an example will be described in which the number of ring structures is used as an index value. In the partial structure data 32, a partial structure called "benzene ring" is associated with a type of index value called "number of ring structures" and an index value of "1."

[0041] The user adds one carbon atom to the chemical substance shown in FIG. 9 by operating the molecular design editor. This change to the structure of the chemical substance results in the structure of the chemical substance after the change as shown in FIG. 10. This change changes the index value of the "number of ring structures" in the chemical substance from "1" to "2." As described above, the partial structure data 32 includes a combination of the partial structure "benzene ring," the type of index value "number of ring structures," and the index value "1."

[0042] That is, the determination unit 54 determines that the benzene ring containing the added carbon is a partial structure that contributes to the change in the index value from the first to the second. Therefore, the benzene ring containing the added carbon is highlighted on the second display screen. In the example of Fig. 10, the benzene ring surrounded by the dashed circle is highlighted.

[0043] As described above, according to this embodiment, it is possible to grasp the effect on the index value of a chemical substance when the structure of the chemical substance is changed.

[0044] In the above embodiment, the following various processors may be used as the hardware structure of processing units that perform various processes, such as the first reception unit 40, the first derivation unit 42, the first display control unit 44, the second reception unit 50, the second derivation unit 52, the determination unit 54, and the second display control unit 56. As described above, the various processors include a CPU, which is a general-purpose processor that executes software (programs) and functions as various processing units, as well as dedicated electrical circuits that are processors having a circuit configuration specifically designed to perform specific processes, such as a programmable logic device (PLD), a processor whose circuit configuration can be changed after manufacture, such as an FPGA (Field Programmable Gate Array), and an ASIC (Application Specific Integrated Circuit).

[0045] A single processing unit may be configured with one of these various processors, or may be configured with 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). Also, multiple processing units may be configured with a single processor.

[0046] Examples of configuring multiple processing units with a single processor include, first, a form in which one processor is configured with a combination of one or more CPUs and software, and this processor functions as multiple processing units, as typified by computers such as client and server. Second, a form in which a processor is used to realize the functions of the entire system including multiple processing units with a single IC (Integrated Circuit) chip, as typified by systems on chips (SoCs). In this way, various processing units are configured using one or more of the above-mentioned various processors as a hardware structure.

[0047] Furthermore, more specifically, the hardware structure of these various processors can be an electric circuit that combines circuit elements such as semiconductor elements.

[0048] In the above embodiment, the information processing program 30 is pre-stored (installed) in the storage unit 22, but the present invention is not limited to this. The information processing program 30 may be provided in a form recorded on a recording medium such as a CD-ROM (Compact Disc Read Only Memory), a DVD-ROM (Digital Versatile Disc Read Only Memory), or a USB (Universal Serial Bus) memory. The information processing program 30 may also be downloaded from an external device via a network.

[0049] The disclosure of Japanese Patent Application No. 2020-216937, filed on December 25, 2020, 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 was specifically and individually indicated to be incorporated by reference.

Claims

1. An information processing device including at least one processor, The processor: controlling a display device to display the structure of the chemical substance to be treated and a first index value representing the performance or structure of the chemical substance; Accepting a change operation for the structure of the chemical substance displayed on the display device; Control is performed to display on a display device the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation, and if a partial structure that contributes to the change from the first index value to the second index value exists in the chemical substance after the change operation, control is performed to highlight the partial structure. Information processing device.

2. The processor: When the first index value and the second index value are different, control is performed to display both the first index value and the second index value. The information processing device according to claim 1 .

3. The processor: If a partial structure included in the chemical substance after the change operation exists in partial structure data in which partial structures of the chemical substance are associated with index values ​​representing the performance or structure of the partial structure, it is determined that a partial structure that contributes to the change in value from the first index value to the second index value exists.

3. The information processing device according to claim 1.

4. The processor: Furthermore, the part of the chemical substance structure that has changed before and after the change operation is highlighted. The information processing device according to any one of claims 1 to 3.

5. controlling a display device to display the structure of the chemical substance to be treated and a first index value representing the performance or structure of the chemical substance; Accepting a change operation for the structure of the chemical substance displayed on the display device; Control is performed to display on a display device the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation, and if a partial structure that contributes to the change from the first index value to the second index value exists in the chemical substance after the change operation, control is performed to highlight the partial structure. An information processing method in which processing is executed by a processor provided in an information processing device.

6. controlling a display device to display the structure of the chemical substance to be treated and a first index value representing the performance or structure of the chemical substance; Accepting a change operation for the structure of the chemical substance displayed on the display device; Control is performed to display on a display device the structure of the chemical substance after the change operation and a second index value representing the performance or structure of the chemical substance after the change operation, and if a partial structure that contributes to the change from the first index value to the second index value exists in the chemical substance after the change operation, control is performed to highlight the partial structure. An information processing program for causing a processor included in an information processing device to execute processing.

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