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

Abstract

This information processing device: performs a first search, in structure data representing the structure of a chemical substance to be tested, to search for partial structures included in partial structure data in which partial structures of the chemical substance and index values representing the performance or structure of these partial structures are associated; performs a second search to search for chemical substances that include the partial structures extracted by the first search, the second search performed in past data in which the structure of chemical substances and index values representing the performance or structure of the chemical substances and obtained through experimentation are associated; derives, on the basis of the total number of chemical substances extracted by the second search and the index values corresponding to those chemical substances, the reliability of the index values of the partial structures; and applies control to display, on a display device, the partial structures extracted by the first search and the reliability of those partial structures.

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] Republished Publication No. 2009 / 118845 discloses a method for predicting index values ​​such as the presence or absence of carcinogenicity and toxicity for a predicted target compound and a virtual compound generated based on the predicted target compound, determining the reliability of the predicted value for the predicted target compound from each prediction result, and displaying the reliability.

[0003] Japanese Patent Application Laid-Open No. 2015-052990 discloses a method for searching a structural formula database for an overall structure diagram based on a compound name, decomposing the compound name into partial structure names, and presenting structural indices from among the partial structures obtained by the decomposition that are likely to be useful for matching with the overall structure. Summary of the Invention [Problem to be solved by the invention]

[0004] In the field of chemistry, when developing chemical substances, screening is performed based on index values ​​such as the presence or absence of carcinogenicity, toxicity, etc. This screening takes into consideration the presence or absence of partial structures (hereinafter referred to as "structures of concern") that are feared to adversely affect predefined index values.

[0005] However, structures of concern are generally defined based on the empirical knowledge of experts, and their reliability may be low. Even if screening is performed based on such partial structures, the screening may not be performed appropriately. The techniques described in Republished Publication No. 2009 / 118845 and Japanese Patent Application Laid-Open Publication No. 2015-052990 do not take into consideration the reliability of partial structures.

[0006] 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 support appropriate screening. [Means for solving the problem]

[0007] The information processing device of the present disclosure is an information processing device having at least one processor, wherein the processor performs a first search to search for a substructure included in substructure data in which the substructure of a chemical substance is associated with an index value representing the performance or structure of the substructure from structural data representing the structure of the chemical substance to be processed; performs a second search to search for a chemical substance including the substructure extracted by the first search from past data in which the structure of the chemical substance is associated with an index value representing the performance or structure of the chemical substance obtained by experiment; derives a reliability representing the likelihood of the index value of the substructure extracted by the first search based on the total number of chemical substances extracted by the second search and the index value corresponding to the chemical substance; and controls the display device to display the substructure extracted by the first search and the reliability of the substructure.

[0008] In the information processing device of the present disclosure, the processor may perform control to display the reliability in a distinguishable manner on the partial structure of the chemical substance to be processed.

[0009] Furthermore, in the information processing device of the present disclosure, when a plurality of substructures are extracted by the first search, the processor may perform control to display the reliabilities in descending order of reliability.

[0010] Furthermore, in the information processing device of the present disclosure, when the processor derives the reliability, it may perform weighting according to the total number of chemical substances extracted by the second search.

[0011] In addition, the information processing method disclosed herein is a method in which a processor provided in an information processing device executes a process of controlling the display of the substructures extracted by the first search and the reliability of the index values ​​of the substructures extracted by the first search based on the total number of chemical substances extracted by the second search and the index values ​​corresponding to the chemical substances, and the display of the substructures extracted by the first search and the reliability of the substructures on a display device.

[0012] In addition, the information processing program of the present disclosure is configured to cause a processor provided in an information processing device to execute the following process: a first search to search for a partial structure included in partial structure data in which the partial structure of a chemical substance is associated with an index value representing the performance or structure of the partial structure from structural data representing the structure of the chemical substance to be processed; a second search to search for a chemical substance including the partial structure extracted by the first search from past data in which the structure of a chemical substance is associated with an index value representing the performance or structure of the chemical substance obtained by experiment; deriving a reliability representing the likelihood of the index value of the partial structure extracted by the first search based on the total number of chemical substances extracted by the second search and the index value corresponding to the chemical substance; and controlling the display of the partial structure extracted by the first search and the reliability of the partial structure on a display device. [Effects of the Invention]

[0013] According to the present disclosure, appropriate screening can be supported. [Brief explanation of the drawings]

[0014] [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. 10 is a diagram illustrating an example of past data. [Figure 6] FIG. 2 is a block diagram illustrating an example of a functional configuration of an information processing device. [Figure 7] FIG. 10 is a diagram illustrating an example of a reliability display screen. [Figure 8] 10 is a flowchart illustrating an example of a reliability display process. DETAILED DESCRIPTION OF THE INVENTION

[0015] Hereinafter, examples of embodiments for carrying out the technology of the present disclosure will be described in detail with reference to the drawings.

[0016] 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.

[0017] 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.

[0018] The storage unit 22 also stores substructure data 32 and past data 34. The substructure data 32 and past data 34 will be described with reference to FIGS.

[0019] 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.

[0020] 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."

[0021] 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.

[0022] FIG. 5 shows an example of the past data 34. As shown in FIG. 5, the past data 34 associates the structure of a chemical substance with the type and index value of that chemical substance obtained through an experiment. The past data 34 also includes multiple combinations of the structure of a chemical substance and the type and index value of that chemical substance. The graph in FIG. 5 refers to structural data in which the entire structure of a chemical substance is represented in a graphical format. The past data 34 is created in advance based on actual measurement values ​​obtained through past experiments. Note that in the past data 34, one type of index value may be associated with one chemical substance structure, or multiple types of index values ​​may be associated with one chemical substance structure.

[0023] As described above, the past data 34 are actual measurement values ​​obtained through past experiments, and therefore the reliability of the index values ​​contained in the past data 34 is relatively high. On the other hand, the index values ​​contained in the substructure data 32 are based on the empirical knowledge of experts, and therefore may be relatively unreliable. Therefore, the information processing device 10 according to this embodiment has a function of deriving the reliability of the index values ​​of the substructures that constitute the chemical substance to be processed, using the substructure data 32 and the past data 34.

[0024] Next, the functional configuration of the information processing device 10 according to this embodiment will be described with reference to Fig. 6. As shown in Fig. 6, the information processing device 10 includes a reception unit 40, a first search unit 42, a second search unit 44, a derivation unit 46, and a display control unit 48. When the CPU 20 executes the information processing program 30, the information processing device 10 functions as the reception unit 40, the first search unit 42, the second search unit 44, the derivation unit 46, and the display control unit 48.

[0025] The receiving unit 40 receives structural data representing the structure of a chemical substance to be processed, input by a user. The user inputs the structural data representing the structure of a chemical substance using, for example, a molecular design editor such as ChemDraw (registered trademark).

[0026] The first search unit 42 performs a first search to search for a substructure included in the substructure data 32 from the structure data accepted by the accepting unit 40. The second search unit 44 performs a second search to search for a chemical substance including the substructure extracted by the first search by the first search unit 42 from the past data 34.

[0027] The derivation unit 46 derives a reliability indicating the likelihood of the index value of the substructure extracted by the first search by the first search unit 42, based on the total number of chemical substances extracted by the second search by the second search unit 44 and the index values ​​corresponding to those chemical substances. When deriving the reliability, the derivation unit 46 assigns a weight according to the total number of chemical substances extracted by the second search by the second search unit 44. Specifically, the derivation unit 46 derives the reliability according to the following equation (1).

[0028]

number

[0029] The "number of matches" in formula (1) refers to the number of chemical substances extracted by the second search whose index value type and index value match the index value type and index value of the substructure extracted by the first search. As a specific example, a case will be described in which the structure data received by the receiving unit 40 includes a "subgraph B," and "toxicity" and "HIGH" are associated with "subgraph B" in the substructure data 32. In this case, the past data 34 includes 99 chemical substances that include "subgraph B," and of the 99 chemical substances, 90 chemical substances have a "toxicity" of "HIGH" and 9 chemical substances have a "toxicity" of "LOW."

[0030] In this case, the number of matches in formula (1) is "90," and the total number of chemical substances is "99." Therefore, in this case, the derivation unit 46 derives the reliability of the index value of "subgraph B" as "0.9," as shown in the following formula (2).

[0031]

number

[0032] The method for deriving the reliability is not limited to the method using formula (1). For example, the reliability may be derived using a formula other than formula (1) that derives a higher reliability as the ratio of the number of matches to the total number of chemical substances increases and the number of matches increases.

[0033] The display control unit 48 controls the display of the partial structures extracted by the first search and the reliability of the partial structures derived by the derivation unit 46 on the display 23. At this time, the display control unit 48 controls the display of the reliability in a distinguishable manner on the partial structures of the chemical substance to be processed. Furthermore, when a plurality of partial structures are extracted by the first search, the display control unit 48 controls the display of the reliability in descending order of reliability.

[0034] FIG. 7 shows an example of a reliability display screen displayed on the display 23 under the control of the display control unit 48. As shown in FIG. 7, the reliability display screen according to this embodiment includes two display areas A1 and A2. A graph showing the structure of the chemical substance being processed is displayed in the display area A1, and the reliability of the index values ​​of the substructures is displayed in a distinguishable manner. The substructures enclosed by circles in the display area A1 indicate the substructures extracted by the first search. The circles in the display area A1 each represent an area filled with a color corresponding to the reliability at a preset transmittance. For example, two thresholds TH1 and TH2 (TH1>TH2) are defined for the reliability. Colors corresponding to the reliability are preset, such as red if the reliability of the index value is equal to or greater than the threshold TH1, yellow if the reliability is equal to or greater than the threshold TH2 but less than the threshold TH1, and green if the reliability is less than the threshold TH2. In the example of FIG. 7, the dashed circle is filled with red, the one-dot chain circle is filled with yellow, and the two-dot chain circle is filled with green. In this way, the reliability can be determined by using different colors depending on the reliability of the index value of the substructure.

[0035] In display area A2, for each substructure extracted by the first search, the type and index value associated with the substructure, the reliability of the index value, the number of matches used in deriving the reliability, and the total number of chemical substances are displayed. In addition, in display area A2, if multiple substructures are extracted by the first search, the reliability is displayed in descending order of reliability.

[0036] 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 reliability display process shown in Fig. 8. The reliability display process is executed, for example, when an execution instruction is input by the user via the input device 24.

[0037] 8, the receiving unit 40 receives structure data representing the structure of a chemical substance to be processed, input by a user. In step S12, the first searching unit 42 performs a first search to search for a substructure included in the substructure data 32 from the structure data received in step S10.

[0038] In step S14, the second search unit 44 performs a second search to search for chemical substances containing the substructures extracted by the first search in step S12 from the past data 34. In step S16, the derivation unit 46 derives the reliability of the index values ​​of the substructures extracted by the first search in step S12 based on the total number of chemical substances extracted by the second search in step S14 and the index values ​​corresponding to those chemical substances, in accordance with equation (1), as described above.

[0039] In step S18, as described above, the display control unit 48 performs control to display the substructure extracted by the first search in step S12 and the reliability of the substructure derived in step S16 on the display 23. By this control, the reliability display screen shown in Fig. 7 as an example is displayed on the display 23. When the processing of step S18 ends, the reliability display processing ends.

[0040] By looking at the reliability display screen displayed on the display 23, the user can grasp, for example, the substructures among the chemical substances that he or she has designed that are high risk and have a high reliability for the high risk.

[0041] As described above, according to this embodiment, it is possible to support appropriate screening.

[0042] 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 reception unit 40, the first search unit 42, the second search unit 44, the derivation unit 46, and the display control unit 48. 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).

[0043] 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.

[0044] 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.

[0045] Furthermore, more specifically, the hardware structure of these various processors can be an electric circuit that combines circuit elements such as semiconductor elements.

[0046] 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.

[0047] The disclosure of Japanese Patent Application No. 2020-216936, 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: a first search is performed to search for a partial structure included in partial structure data in which a partial structure of the chemical substance is associated with an index value representing the performance or structure of the partial structure from structure data representing the structure of the chemical substance to be processed; conducting a second search to search for chemical substances containing the partial structure extracted by the first search from past data in which the structures of chemical substances are associated with index values ​​representing the performance or structure of the chemical substances obtained by experiments; deriving a reliability indicating the likelihood of the index value of the partial structure extracted by the first search based on the total number of chemical substances extracted by the second search and the index values ​​corresponding to the chemical substances; Control is performed to display the substructure extracted by the first search and the reliability of the substructure on a display device. Information processing device.

2. The processor: Control is performed to display the reliability in a distinguishable manner on the partial structure of the chemical substance to be processed. The information processing device according to claim 1 .

3. The processor: When a plurality of partial structures are extracted by the first search, the reliability is displayed in descending order of reliability.

3. The information processing device according to claim 1.

4. The processor: When deriving the reliability, weighting is performed according to the total number of chemical substances extracted by the second search. The information processing device according to any one of claims 1 to 3.

5. a first search is performed to search for a partial structure included in partial structure data in which a partial structure of the chemical substance is associated with an index value representing the performance or structure of the partial structure from structure data representing the structure of the chemical substance to be processed; conducting a second search to search for chemical substances containing the partial structure extracted by the first search from past data in which the structures of chemical substances are associated with index values ​​representing the performance or structure of the chemical substances obtained by experiments; deriving a reliability indicating the likelihood of the index value of the partial structure extracted by the first search based on the total number of chemical substances extracted by the second search and the index values ​​corresponding to the chemical substances; Control is performed to display the substructure extracted by the first search and the reliability of the substructure on a display device. An information processing method in which processing is executed by a processor provided in an information processing device.

6. a first search is performed to search for a partial structure included in partial structure data in which a partial structure of the chemical substance is associated with an index value representing the performance or structure of the partial structure from structure data representing the structure of the chemical substance to be processed; conducting a second search to search for chemical substances containing the partial structure extracted by the first search from past data in which the structures of chemical substances are associated with index values ​​representing the performance or structure of the chemical substances obtained by experiments; deriving a reliability indicating the likelihood of the index value of the partial structure extracted by the first search based on the total number of chemical substances extracted by the second search and the index values ​​corresponding to the chemical substances; Control is performed to display the substructure extracted by the first search and the reliability of the substructure on a display device. An information processing program for causing a processor included in an information processing device to execute processing.

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