Classifications

• • G—PHYSICS
  • G01—MEASURING; TESTING
  • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
  • G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
  • G01N33/48—Biological material, e.g. blood, urine; Haemocytometers
  • G01N33/50—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
  • G01N33/5005—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing involving human or animal cells
  • G01N33/5008—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing involving human or animal cells for testing or evaluating the effect of chemical or biological compounds, e.g. drugs, cosmetics
  • G01N33/5014—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing involving human or animal cells for testing or evaluating the effect of chemical or biological compounds, e.g. drugs, cosmetics for testing toxicity
• • G—PHYSICS
  • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
  • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
  • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
  • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
• • G—PHYSICS
  • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
  • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
  • G16B45/00—ICT specially adapted for bioinformatics-related data visualisation, e.g. displaying of maps or networks
• • G—PHYSICS
  • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
  • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
  • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
  • G16C20/80—Data visualisation
• • G—PHYSICS
  • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
  • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
  • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
  • G16C20/10—Analysis or design of chemical reactions, syntheses or processes

Definitions

• the technology disclosed herein relates to an information processing device, an information processing method, and a program.
• Toxicity assessments of chemical substances require not only the evaluation of the test substance being tested, but also the evaluation of the toxicity of metabolic products in order to evaluate toxicity to living organisms.
• JP2013-522649A discloses that it provides a method for screening compounds, including pharmaceuticals, lead and candidate drug compounds, and other chemicals, using metabolite biomarker profiles and human stem cell-like cells (hSLCs) or lineage-specific cells produced therefrom.
• the method of the present invention is useful for testing toxicity, particularly developmental toxicity, and detecting teratogenic effects of such compounds.
• it discloses a more predictive developmental toxicity model based on in vitro methods that utilize both hSLCs and metabolomics to discover biomarkers of developmental toxicity.
• International Publication WO2011/055820 describes an assistance device that includes a measurement data acquisition means for acquiring multiple measurement data obtained under different conditions for each of multiple types of metabolites and/or metabolic enzymes, a pathway map data acquisition means for acquiring data representing a metabolic pathway map within a living organism, an association strength calculation means for calculating the strength of association between the metabolites and/or metabolic enzymes and each metabolic pathway based on the measurement data acquired by the measurement data acquisition means, a display means, and a display content determination means for determining the content to be displayed on the display means.
• the display content determination means is capable of displaying content representing two or more metabolic pathways on the display means so that the strength of the association is identifiable, and further includes a pathway selection input receiving means for receiving a selection input of one of the metabolic pathways from a user when content representing two or more metabolic pathways is displayed on the display means, and the display content determination means determines the display content to be displayed on the display means so that the increase or decrease in the measured value indicated by the measurement value data for the metabolites and/or metabolic enzymes present on the metabolic pathway map is identifiable.
• JP 2004-93234 A describes a toxicity determination system that includes simultaneous differential equations based on gene pathway information related to the metabolism or sequence of a toxic drug, a storage means for storing reaction rate coefficients of the simultaneous differential equations, the relationship between linear stability and Jacobian stability according to the reaction rate coefficients, and a determination of the toxicity of the toxic drug based on the value of the reaction rate coefficient, an input means for inputting gene expression distribution data into the simultaneous differential equations, and a display means for inputting the gene expression distribution data into the simultaneous differential equations to find the reaction rate coefficients and display a determination of the toxicity of the toxic drug.
• JP2013-522649A, WO2011/055820A, and JP2004-93234A do not take into consideration how to display the predicted results of metabolic reactions and the toxicity evaluation results. Therefore, there is room for improvement in the display of the pathway leading to the toxicity evaluation results in the judgment flow used to evaluate the toxicity of compounds involved in metabolic reactions.
• One embodiment of the technology disclosed herein provides an information processing device, information processing method, and program that facilitates understanding of the evaluation path taken to assess the toxicity of a compound and supports users in evaluating the toxicity of a compound.
• the first aspect of the technology disclosed herein is an information processing device that includes a processor, and generates a display image showing a predicted result of a metabolic reaction in the body of a test substance and a metabolic product generated by the metabolic reaction, and a toxicity evaluation result of at least one compound from a group of compounds consisting of the test substance and the metabolic product, and when a compound is selected in the display image, a judgment flow is used for evaluating toxicity, has at least one judgment step, and shows a toxicity judgment procedure in which paths branch depending on the judgment result of the judgment step, and among multiple paths, a path leading to the evaluation result of the compound is shown in a manner that is distinguishable from other paths, and the generated display image is output.
• a second aspect of the technology disclosed herein is an information processing device according to the first aspect, in which the display image includes a first display area that displays an explanation of the judgment flow, and the first display area displays an explanation of the judgment content for each judgment step included in the judgment flow.
• a third aspect of the technology disclosed herein is an information processing device according to the second aspect, in which the first display area displays details of the judgment result for each judgment step included in the judgment flow.
• a fourth aspect of the technology disclosed herein is an information processing device according to the third aspect, in which the details of the determination result include a numerical value used in the comparison with the threshold value when the comparison with the threshold value is performed in the determination step, the numerical value indicating the characteristics of the molecular structure of the metabolite.
• a fifth aspect of the technology disclosed herein is an information processing device according to the fourth aspect in which the details of the determination result can be switched between being displayed or not displayed.
• a sixth aspect of the technology disclosed herein is an information processing device according to the first aspect, in which the evaluation results of the compounds are displayed in a identifiable manner for each compound in the prediction results in the display image.
• a seventh aspect of the technology disclosed herein is an information processing device according to the first aspect, in which a compound selected to display a judgment flow is displayed in a identifiable manner in the prediction results in a display image.
• An eighth aspect of the technology disclosed herein is an information processing device according to the first aspect, in which a metabolic reaction process is systematically shown as a prediction result in a display image using metabolic reactions and metabolic products that occur in a chain reaction starting from a test substance.
• a ninth aspect of the technology disclosed herein is an information processing device according to the eighth aspect, in which the metabolic reaction process shown in the display image is a tree diagram represented by compound data representing each compound of the test substance and the metabolic product, and connecting lines connecting the compound data before and after the metabolic reaction.
• a tenth aspect of the technology disclosed herein is an information processing device according to the ninth aspect in which the names of metabolic reactions are displayed in association with the connecting lines.
• An eleventh aspect of the technology disclosed herein is an information processing method that includes generating a display image showing a predicted result of a metabolic reaction of a test substance in the body and a metabolic product generated by the metabolic reaction, and a toxicity evaluation result of at least one compound from a group of compounds consisting of the test substance and the metabolic product, and that includes a judgment flow that is used for evaluating toxicity when a compound is selected in the display image, has at least one judgment step, and shows a toxicity judgment procedure in which paths branch depending on the judgment result of the judgment step, and in which a path leading to the evaluation result of the compound among multiple paths is shown in a manner that is distinguishable from other paths, and that executes control to output the generated display image.
• a twelfth aspect of the technology disclosed herein is a program that causes a computer to execute processing including generating a display image including a prediction result of a metabolic reaction in the body of a test substance and a metabolic product generated by the metabolic reaction, and a toxicity evaluation result of at least one compound from a group of compounds consisting of the test substance and the metabolic product, the display image being used for toxicity evaluation when a compound is selected in the display image, the display image including a judgment flow showing a toxicity judgment procedure in which paths branch depending on the judgment result of the judgment step and having at least one judgment step, and in which a path leading to the evaluation result of the compound among multiple paths is shown in a manner that is distinguishable from other paths, and executing control to output the generated display image.
• the disclosed technology provides an information processing device, information processing method, and program that make it easier to understand the evaluation path that was followed in evaluating the toxicity of a compound, and that supports users in evaluating the toxicity of compounds.
• FIG. 1 is a conceptual diagram illustrating an example of a schematic configuration of an information processing system.
• 2 is a block diagram showing an example of a hardware configuration of an electrical system of the server;
• FIG. 1 is a conceptual diagram showing an example of a usage mode of an information processing system.
• FIG. 2 is a functional block diagram showing an example of main functions of a processor of the server.
• FIG. 2 is a conceptual diagram showing an example of processing contents of a toxicity evaluation unit.
• FIG. 2 is a functional block diagram showing an example of main functions of a processor of the server.
• FIG. 4 is a conceptual diagram showing an example of processing contents of an image generating unit.
• FIG. 11 is a conceptual diagram showing an example of a mode in which a part of a display image is displayed on a display device.
• FIG. 11 is a conceptual diagram showing an example of a mode in which a part of a display image is displayed on a display device.
• FIG. 13 is a conceptual diagram showing an example of a mode in which a part of a display image is displayed on a display device.
• 11 is a conceptual diagram showing an example of a manner in which the display of details of a display image can be switched.
• FIG. 10 is a flowchart showing an example of the flow of a server control process.
• FIG. 2 is a functional block diagram showing an example of main functions of a processor of the server.
• FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device.
• FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device.
• FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device.
• FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device.
• FIG. 2 is a block diagram showing an example of a hardware configuration of an electrical system of a client terminal; 2 is a functional block diagram showing an example of main functions of a processor of the client terminal; FIG. 2 is a functional block diagram showing an example of main functions of a processor of the client terminal; FIG.
• an information processing system 10 includes a client terminal 12 and a server 14.
• the client terminal 12 and the server 14 are connected to each other via a network 16 so as to be able to communicate with each other.
• the information processing system 10 is used, for example, to predict reactions involving chemical substances (e.g., metabolic reactions in the body) and/or evaluate the properties of chemical substances (e.g., evaluate the presence or absence of toxicity to the human body).
• a user 18 e.g., a researcher
• can predict and evaluate experimental results using computer simulations i.e., evaluation using in silico techniques.
• computer simulations i.e., evaluation using in silico techniques.
• the client terminal 12 is a terminal used by a user 18.
• the server 14 receives processing requests from the client terminal 12 via the network 16, and provides a service according to the request via the network 16 to the requesting client terminal 12. For example, when the server 14 receives a processing request to execute a process related to reaction prediction and characteristic evaluation of a chemical substance, the server 14 transmits the prediction results and evaluation results to the client terminal 12.
• the server 14 is an example of an "information processing device" related to the technology disclosed herein.
• the server 14 is realized by a mainframe, but this is merely one example, and the server may be realized by cloud computing, or by network computing such as fog computing, edge computing, or grid computing.
• the server 14 is given as an example of a device provided outside the client terminal 12, but this is merely one example, and the server 14 may be replaced by at least one personal computer, etc.
• the network 16 is configured, for example, as at least one of a WAN (Wide Area Network) and a LAN (Local Area Network). Furthermore, the connection method between the client terminal 12 and the network 16, and the connection method between the server 14 and the network 16 may each be a wireless communication method or a wired communication method. The network 16 establishes communication between the client terminal 12 and the server 14, and transmits and receives various information between the client terminal 12 and the server 14.
• WAN Wide Area Network
• LAN Local Area Network
• the reception device 20 is connected to the client terminal 12.
• the reception device 20 receives instructions from the user 18.
• the reception device 20 has a keyboard 21, a mouse 22, and the like.
• the keyboard 21 and the mouse 22 shown in FIG. 1 are merely examples.
• the reception device 20 may have only either the keyboard 21 or the mouse 22.
• the reception device 20 may be at least one of a proximity input device that receives proximity input, a voice input device that receives voice input, and a gesture input device that receives gesture input.
• the proximity input device is, for example, a touch panel or a tablet.
• a display device 24 is connected to the client terminal 12. Examples of the display device 24 include an EL (Electro-Luminescence) display or a liquid crystal display. The display device 24 displays various information (e.g., images and text) under the control of the client terminal 12.
• EL Electro-Luminescence
• the information processing system 10 may include multiple client terminals 12 and multiple servers 14.
• the server 14 includes a computer 26, a communication I/F (Interface) 28, and a bus 36.
• the computer 26 includes a processor 30, storage 32, and RAM (Random Access Memory) 34.
• the processor 30, storage 32, RAM 34, and communication I/F 28 are connected to the bus 36.
• the computer 26 is an example of a "computer” according to the technology disclosed herein, and the processor 30 is an example of a "processor” according to the technology disclosed herein.
• the Memory is connected to the processor 30.
• the memory includes storage 32 and RAM 34.
• the processor 30 has, for example, a CPU (Central Processing Unit) and a GPU (Graphics Processing Unit).
• the GPU operates under the control of the CPU and is responsible for executing image-related processing.
• Storage 32 is a non-volatile storage device that stores various programs and various parameters.
• Examples of storage 32 include flash memory (e.g., EEPROM (Electrically Erasable and Programmable Read Only Memory) and SSD (Solid State Drive)) and/or HDD (Hard Disk Drive). Note that flash memory and HDD are merely examples, and at least one of flash memory, HDD, magnetoresistive memory, and ferroelectric memory may be used as storage 32.
• RAM 34 is a memory in which information is temporarily stored, and is used as a work memory by processor 30.
• Examples of RAM 34 include DRAM (Dynamic Random Access Memory) and SRAM (Static Random Access Memory).
• the communication I/F 28 is connected to the network 16.
• the communication I/F 28 is responsible for sending and receiving information to and from an external communication device (e.g., the client terminal 12) via the network 16.
• the communication I/F 28 transmits information in response to a request from the processor 30 to the external communication device via the network 16.
• the communication I/F 28 also receives information transmitted from the external communication device, and outputs the received information to the processor 30 via the bus 36.
• Storage 32 stores prediction processing program 32A.
• Prediction processing program 32A is a program that provides a prediction simulation regarding the metabolism of chemical substances.
• Processor 30 reads prediction processing program 32A from storage 32 and executes the read prediction processing program 32A on RAM 34 to perform metabolic prediction processing.
• the metabolic prediction processing is realized by processor 30 operating as first acquisition unit 30A and metabolic prediction unit 30B.
• the storage 32 stores an evaluation processing program 32B.
• the evaluation processing program 32B is a program that provides an evaluation simulation of the toxicity of chemical substances.
• the processor 30 reads the evaluation processing program 32B from the storage 32, and executes the read evaluation processing program 32B on the RAM 34 to perform toxicity evaluation processing.
• the toxicity evaluation processing is realized by the processor 30 operating as a second acquisition unit 30C and a toxicity evaluation unit 30D.
• the storage 32 also stores a generation processing program 32C.
• the generation processing program 32C is a program that generates a display image 64 (see FIG. 6, etc.) that is output to the client terminal 12.
• the processor 30 reads the generation processing program 32C from the storage 32, and executes the read generation processing program 32C on the RAM 34 to perform image generation processing.
• the image generation processing is realized by the processor 30 operating as a third acquisition unit 30E, an image generation unit 30F, and an output unit 30G.
• the generation processing program 32C is an example of a "program" related to the technology disclosed herein.
• toxicity refers to the toxicity that the user 18 is interested in as an evaluation item, and examples of this include mutagenicity, sensitization, and irritation.
• Mutagenicity refers to the property of causing irreversible changes in the genetic information of an organism (the base sequence of DNA (Deoxyribonucleic acid) or the structure or number of chromosomes).
• Sensitization refers to the property of causing an allergic reaction when exposed to a chemical substance.
• Irritation refers to the property of a chemical substance or the like causing a stimuli (for example, pain or a burning sensation) to the sense of touch, etc.
• test substance A When evaluating toxicity, as shown in FIG. 3 as an example, a user 18 inputs data indicating a test substance A (hereinafter also simply referred to as "test substance A") that is the subject of metabolic prediction and toxicity evaluation to a client terminal 12 via a reception device 20.
• test substances include low molecular weight compounds (e.g., molecular weight less than 1000), sugars, peptides, proteins, and nucleic acids.
• Test substance A is an example of a "test substance” according to the technology disclosed herein.
• a screen for selecting a test substance is displayed on the screen of the display device 24, and the user 18 performs a selection operation on the selection screen to select, for example, test substance A.
• a test substance graph 52 is displayed, which shows the chemical structure of test substance A as a compound graph (i.e., a data structure in which atoms are nodes and bonds are edges).
• the user 18 clicks on an input soft key 56 by manipulating a pointer 54 displayed on the screen of the display device 24 via the mouse 22.
• This causes test substance information 58 to be transmitted from the client terminal 12 to the server 14, and a processing request is made regarding metabolic prediction and toxicity evaluation of test substance A.
• test substance information 58 is information capable of identifying the chemical structure of test substance A.
• Test substance graph 52 is, for example, image data
• test substance information 58 is information consisting of text information or numerical information that represents the chemical structure of the test substance.
• Display device 24 refers to table data or the like that records the correspondence between test substance graph 52 and test substance information 58, and reads out test substance information 58 that corresponds to the selected test substance graph 52.
• test substance information 58 is text information describing chemical structures such as structural formulas, compositional formulas, and amino acid sequences, or numerical information obtained by converting such text information into numerical values.
• data representing test substance A may be a CAS (Chemical Abstract Service) number, or the name of a chemical substance.
• test substances A There may also be multiple test substances A.
• the user 18 may input data listing multiple test substances A.
• test substance information 58 is output from the client terminal 12 to the server 14.
• the processor 30 of the server 14 executes a metabolic prediction process.
• the metabolic prediction process is a process that predicts the metabolic reaction process of the test substance that occurs when the test substance is subjected to a toxicity evaluation test and the metabolic products generated in the metabolic reaction process, and outputs the metabolic reaction process and the metabolic products as prediction results.
• the test substance and the metabolic products may be collectively referred to simply as "compounds”.
• the first acquisition unit 30A acquires the test substance information 58.
• the first acquisition unit 30A outputs the test substance information 58 to the metabolic prediction unit 30B.
• the metabolic prediction unit 30B makes a prediction regarding the metabolism in the body for the test substance A indicated by the test substance information 58.
• the prediction regarding the metabolism includes a prediction of the metabolic reactions that occur in a chain reaction starting from the test substance A, and a prediction of the metabolic products, which are compounds produced in the metabolic reactions.
• the metabolic prediction unit 30B acquires the metabolic prediction model 32D from the storage 32.
• the metabolic prediction model 32D is a model including rule data for predicting the metabolic reaction process and metabolic products.
• the processor 30 executes the metabolic prediction process based on the test substance information 58 and the rule data.
• the rule data is data representing the rules by which the metabolic reaction proceeds.
• the rule data includes, for example, information on the metabolic reaction of a compound, that is, information on what kind of structure a compound has, what kind of metabolic reaction it causes, and what kind of metabolic product it produces.
• the processor 30 predicts the metabolic reaction and the metabolic product while checking the test substance information 58 against the rule data.
• the metabolic reaction occurs not only in the test substance, but also in the metabolic product.
• the metabolic reaction occurs in a chain reaction starting from the test substance.
• the processor 30 also predicts the metabolic reaction occurring in the predicted metabolic product. In this way, the processor 30 predicts the metabolic reactions that occur in a chain reaction in each of the test substance and metabolite compounds, and records them as metabolic reaction processes.
• the metabolic prediction model 32D may be, for example, a trained model for predicting metabolic reactions using an AI (Artificial Intelligence) method.
• AI Artificial Intelligence
• Such a trained model realizes a metabolic reaction prediction function, for example, by performing machine learning using training data on a neural network.
• the training data may be, for example, a data set obtained from the results of past experiments, in which information capable of identifying a test substance is used as example data, and information capable of identifying metabolic products and information capable of identifying a metabolic reaction is used as correct answer data.
• the metabolic prediction unit 30B inputs the test substance information 58 to the metabolic prediction model 32D.
• the metabolic prediction model 32D outputs metabolic prediction information 60 according to the input test substance information 58.
• the metabolic prediction unit 30B acquires the metabolic prediction information 60 output from the metabolic prediction model 32D.
• the metabolic prediction information 60 includes metabolic reaction information 60B, which is information that can identify a predicted metabolic reaction, and metabolic product information 60A, which is information that can identify a metabolite produced by the metabolic reaction.
• the metabolic product information 60A is information that can identify the chemical structure of a metabolite, which is a compound.
• the first acquisition unit 30A outputs the test substance information 58 to the second acquisition unit 30C
• the metabolic prediction unit 30B outputs the metabolic prediction information 60 to the second acquisition unit 30C.
• the toxicity evaluation process is a process for evaluating the toxicity of at least one compound selected from the group consisting of test substances and metabolites.
• the second acquisition unit 30C outputs the test substance information 58 and the metabolic prediction information 60 to the toxicity evaluation unit 30D.
• the toxicity evaluation unit 30D evaluates the toxicity of the test substance A indicated by the test substance information 58 and the metabolic product indicated by the metabolic product information 60A.
• the toxicity evaluation unit 30D acquires the toxicity judgment flow 32E from the storage 32.
• the toxicity judgment flow 32E is described in the evaluation processing program 32B, and is shown in FIG. 4 as being stored in the storage 32.
• the toxicity judgment flow 32E is a judgment flow used to evaluate toxicity.
• the toxicity judgment flow 32E has at least one judgment step, and the path branches depending on the judgment result in the judgment step.
• the judgment items in each judgment step are determined in advance.
• the judgment items include, for example, whether or not the compound is eliminated by metabolism, whether or not the compound permeates the cell membrane, and whether or not the compound falls under the structure of concern rule.
• the structure of concern rule is a provision related to chemical structures, and is a rule that identifies a partial structure that may have a toxicity of interest to the user.
• the toxicity evaluation unit 30D inputs the test substance information 58 and metabolite information 60A to the toxicity determination flow 32E.
• a determination regarding toxicity evaluation is performed for each determination step for information indicating a compound, either the test substance or a metabolite.
• the toxicity determination flow 32E is an example of a "determination flow” according to the technology disclosed herein. Steps ST1 to ST5 described below are also an example of a "determination step" according to the technology disclosed herein.
• the test substance information 58 and metabolite information 60A are collectively referred to as compound information.
• metabolite D will be taken as an example.
• compound information corresponding to compound graph D1 showing metabolite D is input to the toxicity determination flow 32E.
• step ST1 it is determined whether metabolite D shown by compound graph D1 is a compound that is not broken down by metabolism in the body and remains. If the determination in step ST1 is positive, the toxicity evaluation of metabolite D proceeds to step ST2.
• step ST1 If the determination in step ST1 is negative, the evaluation result that metabolite D is a compound that is broken down and disappears in the body (hereinafter also simply referred to as a “disappeared compound”) is output as the result of the toxicity evaluation of metabolite D.
• a metabolic enzyme forms a complex with a compound that fits into the active site of the metabolic enzyme.
• the metabolic enzyme then works to promote the metabolic reaction by lowering the energy (i.e., activation energy) required for the compound to undergo a chemical reaction.
• a "disappearing compound” is a compound whose activation energy when it forms a complex with a metabolic enzyme is lower than that of other metabolic products, and which undergoes a chemical reaction more quickly than other metabolic products, changing into the next metabolic product in a short period of time. Therefore, a disappearing compound is less likely to react with DNA in cells, and there is less need to evaluate its toxicity (i.e., evaluate it as positive or negative).
• step ST2 a descriptor calculation is performed on the compound information corresponding to the compound graph D1.
• the descriptor may be the molar mass of metabolite D or LogP (the common logarithm of the octanol/water partition coefficient).
• step ST3 a determination is made as to whether or not the compound permeates the cell membrane based on the result of the descriptor calculation of metabolite D performed in step ST2.
• the numerical value indicated by the descriptor is compared with a threshold value, and a determination is made as to whether or not the compound permeates the cell membrane based on the comparison result. If the determination in step ST3 is positive, the toxicity evaluation proceeds to step ST4. If the determination in step ST3 is negative, a negative (i.e., no toxicity) evaluation result is output as the result of the toxicity evaluation. This is because the compound does not permeate the cell membrane, and therefore is considered to have a low effect on the body.
• step ST4 the structure of concern rule is applied to the compound information corresponding to the compound graph D1.
• step ST4 the processing of step ST4 is performed, the toxicity assessment proceeds to step ST5.
• step ST5 it is determined whether the molecular structure indicated by the compound information corresponding to compound graph D1 contains a structure of concern. If the determination in step ST5 is negative, a negative (i.e., no toxicity) evaluation result is output as the toxicity evaluation result. This is because metabolite D does not have a structure of concern and is therefore considered unlikely to be toxic.
• a positive (i.e., toxic) evaluation result is output as the toxicity evaluation result.
• the path and determination steps taken in the toxicity determination flow 32E are shown as the toxicity evaluation of metabolite D, and an example is shown in which metabolite D is ultimately evaluated as positive.
• the toxicity evaluation information 62 also includes information showing the path leading to the toxicity evaluation result in the toxicity determination flow 32E (hereinafter simply referred to as the "evaluation path"), information showing an explanation of the determination items, and information showing details of the determination result for each determination step.
• the toxicity determination flow 32E outputs toxicity evaluation information 62 according to the input test substance information 58 and metabolite information 60A.
• the evaluation results are linked to each test substance A and each metabolite (see FIG. 4). In this way, the toxicity evaluation process is executed.
• a toxicity evaluation process is performed after a metabolic prediction process is performed
• the technology of the present disclosure is not limited to this.
• the metabolic prediction process and the toxicity evaluation process may be performed in parallel.
• toxicity evaluation in the toxicity evaluation process may be performed sequentially on metabolic products predicted to be produced in the metabolic prediction process.
• the metabolic prediction unit 30B outputs metabolic prediction information 60 to the third acquisition unit 30E.
• the toxicity evaluation unit 30D also outputs test substance information 58 and toxicity evaluation information 62 to the third acquisition unit 30E.
• the third acquisition unit 30E outputs the acquired test substance information 58, metabolic prediction information 60, and toxicity evaluation information 62 to the image generation unit 30F.
• the third acquisition unit 30E also acquires a toxicity determination flow 32E from the storage 32 and outputs it to the image generation unit 30F.
• the image generation unit 30F generates a display image 64 based on the test substance information 58, metabolic prediction information 60, toxicity evaluation information 62, and toxicity determination flow 32E.
• the display image 64 is an image showing the results of a prediction regarding metabolism and the results of a toxicity evaluation of a compound.
• the display image 64 includes a metabolic prediction image 64A including a compound image 66 showing compound graphs of the test substance A and metabolites B to D.
• the metabolic prediction image 64A is an image that identifiably shows the evaluation results of the toxicity of a compound in a metabolic reaction process that systematically shows metabolic reactions and metabolic products that occur in a chain reaction starting from the test substance.
• the metabolic prediction image 64A is a tree diagram showing the metabolic reaction process.
• the display image 64 is an example of a "display image" related to the technology of the present disclosure.
• the metabolic prediction image 64A includes a compound image 66 showing compound graphs for each of the test substance A and metabolites B to D.
• the metabolic prediction image 64A also includes a connection line 68 connecting the compound images 66 before and after the metabolic reaction.
• Metabolites B to D are an example of a "metabolite” according to the technology of the present disclosure
• the compound image 66 is an example of "compound data” according to the technology of the present disclosure
• the connection line 68 is an example of a "connection line” according to the technology of the present disclosure.
• a compound image 66A showing a compound graph of test substance A is displayed in the left portion of the metabolic prediction image 64A. Furthermore, a compound image 66B showing a compound graph of metabolite B is displayed in the center portion of the metabolic prediction image 64A. A connecting line 68A is displayed between compound image 66A and compound image 66B.
• a compound image 66C showing the compound graph of metabolite C is shown in the upper right portion of the metabolic prediction image 64A.
• a connecting line 68B is shown between compound image 66B and compound image 66C.
• a compound image 66D showing the compound graph of metabolite D is shown in the lower right portion of the metabolic prediction image 64A.
• a connecting line 68C is shown between compound image 66B and compound image 66D.
• the borders of the compound image 66A showing the test substance A and the compound image 66B showing metabolite B are dashed lines. This indicates that the test substance A and metabolite B are disappearing compounds. Furthermore, in the metabolic prediction image 64A, the borders of the compound image 66C showing metabolite C are dotted lines. This indicates that the toxicity evaluation result of metabolite C is "not toxic.” Furthermore, in the metabolic prediction image 64A, the borders of the compound image 66D showing metabolite D are solid lines. This indicates that the toxicity evaluation result of metabolite D is "toxic.”
• the evaluation results of the toxicity of the compound are identifiably displayed in the metabolic prediction image 64A.
• the metabolic prediction image 64A shows a compound image 66B indicating metabolite B, which is a disappeared compound, and it is identifiably shown that metabolite B is a disappeared compound.
• the display image 64 includes a flow image 64B showing the toxicity determination flow 32E.
• the compounds shown by the compound images 66 in the metabolism prediction image 64A are associated with the evaluation pathways in the toxicity determination flow 32E.
• the evaluation pathway of the compound shown by the selected compound image 66 is displayed in the flow image 64B.
• the display image 64 also includes a flow explanation image 64C.
• the flow explanation image 64C is an image that explains the judgment content of the toxicity judgment flow 32E and shows details of the judgment result.
• the explanation of the judgment content refers to an explanation of the judgment made at each judgment step.
• the details of the judgment result refer to details of the judgment result at each judgment step.
• the flow explanation image 64C is an example of a "first display area" related to the technology of the present disclosure.
• the flow explanation image 64C includes a judgment step explanation image 72 and a result explanation image 74.
• the compound represented by the compound image 66 in the metabolism prediction image 64A is associated with an explanation of the judgment in the judgment step explanation image 72.
• an explanation of the judgment step used in the toxicity evaluation of the compound represented by the selected compound image 66 is displayed in the judgment step explanation image 72.
• the image generation unit 30F outputs the generated display image 64 to the output unit 30G.
• the output unit 30G of the server 14 executes control to output a display image 64 to the client terminal 12.
• the server 14 transmits information indicating the display image 64 to the client terminal 12.
• a screen 24A including the display image 64 is displayed on the display device 24 of the client terminal 12.
• a metabolic prediction image 64A is displayed on the left edge of the display image 64.
• the metabolic prediction image 64A shows a metabolic reaction process as a tree diagram that systematically illustrates the metabolic reactions and metabolites B to D that occur in a chain reaction starting from the test substance A.
• the metabolic prediction image 64A also shows the toxicity evaluation results of the compound in an identifiable manner. By visually checking the metabolic prediction image 64A, the user 18 can grasp the metabolic prediction results for the test substance A and the toxicity evaluation results for the test substance A and metabolites B to D.
• a flow image 64B is displayed to the right of a metabolic prediction image 64A in the display image 64.
• an evaluation path is displayed in the flow image 64B.
• an evaluation path here, a path leading to "positive" of metabolite D shown by the compound image 66D is displayed in the flow image 64B.
• the evaluation path is shown distinguishable from other paths in the toxicity determination flow 32E.
• the evaluation path is shown in bold, and the other paths are shown in dashed lines.
• the evaluation route is displayed so that it can be distinguished from other routes by changing the type of line that indicates the evaluation route, but this is merely one example.
• the evaluation route may also be distinguished from other routes by changing its color, or by surrounding it with a frame.
• the compound image 66D selected via the pointer 54 has a thicker border than before the selection. This makes it possible to distinguish metabolite D selected to display the toxicity assessment flow 32E from other compounds in the prediction results (e.g., test substance A, metabolite B, and metabolite C). Note that changing the thickness of the border is merely one example, and other aspects may include displaying text such as "selected" or blinking the border.
• a flow explanation image 64C is displayed to the right of a flow image 64B.
• the flow explanation image 64C includes a judgment step explanation image 72 and a result explanation image 74.
• an explanation of the judgment steps used in the toxicity assessment of the selected compound is displayed in the flow explanation image 64C.
• an explanation of the judgment steps of the toxicity assessment of metabolite D is displayed in the flow explanation image 64C.
• a result explanation image 74 is shown above the judgment step explanation image 72.
• the result explanation image 74 shows "positive” as the final toxicity evaluation result, and explains the final evaluation result as "those that meet the structure rules of concern are positive.”
• the judgment step explanation image 72 of the flow explanation image 64C shows a drop-down button 72A for each judgment step.
• the details of the judgment result of the judgment step are displayed.
• the drop-down button 72A of the judgment step of the membrane permeability check is clicked, sub-items are displayed as the details of the judgment result in the membrane permeability check.
• the details of the judgment result include the numerical value used in the comparison with the threshold value when a comparison with the threshold value is made in the judgment step, and a numerical value indicating the characteristics of the molecular structure of metabolite D.
• "XX" is shown as the value of the molar mass of metabolite D
• YY is shown as the value of the LogP of metabolite D.
• User 18 can recognize the judgment content of the judgment step by visually checking judgment step explanation image 72. Furthermore, when details of the judgment result are displayed in judgment step explanation image 72, user 18 can confirm the details of the judgment result of the judgment step by visually checking judgment step explanation image 72.
• the server control process is a process executed by the server 14, and includes the metabolic prediction process, toxicity evaluation process, and image generation process described above.
• FIG. 11 is a flowchart showing an example of the server control process. The process flow shown in FIG. 11 is an example of an "information processing method" according to the technology of the present disclosure.
• step ST10 the first acquisition unit 30A determines whether or not the test substance information 58 and the processing request have been acquired. If it is determined in step ST10 that the test substance information 58 and the processing request have been acquired, the determination is affirmative, and the server control process proceeds to step ST12. If it is determined in step ST10 that the test substance information 58 and the processing request have not been acquired, the determination is negative, and the server control process returns to step ST10.
• step ST12 the metabolic prediction unit 30B predicts a metabolic reaction based on the test substance information 58 acquired in step ST10. Specifically, the metabolic prediction unit 30B inputs the test substance information 58 to the metabolic prediction model 32D. The metabolic prediction model 32D outputs metabolic prediction information 60 indicating metabolic products corresponding to the test substance. The metabolic prediction unit 30B acquires the metabolic prediction information 60.
• the server control processing proceeds to step ST14.
• step ST14 the second acquisition unit 30C acquires the test substance information 58 and the metabolite information 60A. After the processing of step ST14 is executed, the server control processing proceeds to step ST16.
• step ST16 the toxicity evaluation unit 30D evaluates the toxicity of the test substance indicated by the test substance information 58 acquired in step ST14, and the metabolite indicated by the metabolite information 60A. Specifically, the toxicity evaluation unit 30D performs toxicity evaluation of the test substance and the metabolite using the toxicity determination flow 32E. The toxicity evaluation unit 30D acquires toxicity evaluation information 62, which is information indicating the results of the toxicity evaluation of the test substance and the metabolite.
• the server control processing proceeds to step ST18.
• step ST18 the third acquisition unit 30E acquires the test substance information 58, the metabolic prediction information 60, the toxicity evaluation information 62, and the toxicity determination flow 32E.
• the server control processing proceeds to step ST20.
• step ST20 the image generating unit 30F generates a display image 64 based on the test substance information 58, the metabolic prediction information 60, the toxicity evaluation information 62, and the toxicity determination flow 32E acquired in step ST18.
• the display image 64 is an image showing the prediction results and the toxicity evaluation results, and includes a flow image 64B that displays the evaluation path.
• step ST22 the output unit 30G executes control to output the display image 64 generated by the image generation unit 30F in step ST20 to the client terminal 12. Specifically, the output unit 30G transmits the display image 64 to the client terminal 12.
• step ST24 the server control processing proceeds to step ST24.
• step ST24 the output unit 30G determines whether or not a condition for terminating the server control process (hereinafter referred to as the "termination condition") has been satisfied.
• a termination condition is that the display image 64 has been sent to the client terminal 12.
• Another example of a termination condition is that an instruction to terminate the server control process has been accepted. If the termination condition is not satisfied in step ST24, the determination is negative, and the server control process proceeds to step ST10. If the termination condition is satisfied in step ST24, the determination is positive, and the server control process terminates.
• the display image 64 is generated in the processor 30 of the server 14.
• the display image 64 shows the predicted results of the metabolic reaction in the body of the test substance A and the metabolites B to D generated by the metabolic reaction, and the toxicity evaluation result of at least one compound from the compound group consisting of the test substance A and the metabolites B to D.
• the display image 64 also shows a toxicity judgment flow 32E that is used for evaluating toxicity and has multiple judgment steps.
• the evaluation path of the compound is displayed so as to be distinguishable from other paths. This makes it easier to understand what evaluation path was followed in the toxicity judgment flow 32E to evaluate the toxicity of the compound. As a result, this configuration realizes support for the user in evaluating the toxicity of the compound.
• the display image 64 includes a flow explanation image 64C that displays an explanation regarding the toxicity determination flow 32E.
• the flow explanation image 64C displays an explanation of the determination content for each determination step. This makes it easy to understand what kind of determination was made in the determination steps of the toxicity determination flow 32E.
• the flow explanation image 64C displays details of the judgment result for each judgment step included in the toxicity judgment flow 32E. This makes it easy to understand what kind of judgment result is obtained in the judgment step of the toxicity judgment flow 32E.
• the details of the judgment result shown in the flow explanation image 64C include a numerical value (e.g., LogP or molar mass) that is used in the comparison with the threshold value when a comparison with the threshold value is made in the judgment step and indicates the characteristics of the molecular structure of the metabolite.
• a numerical value e.g., LogP or molar mass
• the display of the details of the judgment result can be switched between displayed and hidden. This allows the display range to be adjusted, for example, to hide the details of the judgment result of a judgment step in which the user 18 has a low level of interest, making it easier to understand the judgment step.
• the evaluation results of the toxicity of each compound shown in the metabolic prediction image 64A are displayed in an identifiable manner in the display image 64.
• the toxicity evaluation results are displayed in an identifiable manner, for example, if there is a compound predicted to be positive, by selecting the compound in the metabolic prediction image 64A, the evaluation path of the toxicity determination flow 32E is displayed in an identifiable manner. As a result, it becomes easy for the user 18 to understand what evaluation path the compound in which he or she is interested has been evaluated.
• the compound selected for displaying the toxicity determination flow 32E is displayed in an identifiable manner in the metabolic prediction image 64A in the display image 64. This makes it easy to understand which compound in the metabolic prediction image 64A is the compound selected for displaying the toxicity determination flow 32E. In other words, it becomes easy to understand the correspondence between the evaluation path of the displayed toxicity determination flow 32E and the compound in the prediction result.
• the metabolic prediction image 64A of the display image 64 shows a metabolic reaction process that is systematically displayed using metabolic reactions that occur in a chain reaction starting from the test substance A and metabolites B to D.
• This allows the metabolic reaction prediction results and the toxicity evaluation results of the compounds involved in the metabolic reaction to be efficiently understood by systematically displaying metabolic reactions B to D starting from the test substance A and also displaying the toxicity evaluation. For example, it is easier to understand which compounds are toxic in the metabolic reaction process compared to when compounds are displayed in a list regardless of the reaction process.
• the metabolic reaction process shown in the metabolic prediction image 64A of the display image 64 is a tree diagram shown by compound images 66 representing the test substance A and each of the metabolites B to D, and connecting lines 68 connecting the compound images 66 before and after the metabolic reaction.
• the flow of toxicity assessment in toxicity determination flow 32E shown in this embodiment is merely one example.
• the flow of toxicity assessment in toxicity determination flow 32E can be selected or changed as appropriate by the user.
• the determination steps shown in flow image 64B do not need to be all of the determination steps included in toxicity determination flow 32E, and a form in which only some of the determination steps are displayed may be used. For example, a form in which a determination step in which user 18 is interested may be displayed as flow image 64B.
• the display mode of the result of the toxicity assessment may be any mode that allows the user 18 to identify the result of the toxicity assessment, and may be, for example, a mode in which the color (e.g., red for positive, green for negative, gray for lost compound), shape (circle, triangle, or square), and/or thickness of the border of the compound image 66 showing the compound is changed. Also, a mode in which letters and/or marks indicating the toxicity assessment are added within the compound image 66 may be used.
• results of toxicity assessment shown in the metabolic prediction image 64A are displayed for all compounds, but the technology of the present disclosure is not limited to this.
• the results of toxicity assessment for some compounds may not need to be displayed.
• connection lines 68 in the metabolic prediction image 64A are arrows
• the connection lines 68 may be any lines that connect the compound images 66 that show the compounds before and after the reaction, and the connection lines 68 may be straight or curved.
• test substance A and metabolites B to D are shown by compound image 66 showing a compound graph in metabolism prediction image 64A, but the technology of the present disclosure is not limited to this.
• an image showing a CAS number, substance name, or structural formula may be displayed instead of compound image 66 or together with compound image 66.
• the third acquisition unit 30E acquires the test substance information 58, the metabolic prediction information 60, and the toxicity assessment information 62.
• the metabolic prediction information 60 includes metabolite information 60A and reaction name information 60C.
• the reaction name information 60C is information that can identify the name of a metabolic reaction.
• the reaction name information 60C is generated together with the metabolic reaction information 60B in the metabolic prediction process.
• the image generation unit 30F generates a display image 64 based on the test substance information 58, the metabolic prediction information 60, and the toxicity assessment information 62.
• the display image 64 includes a metabolic prediction image 64A.
• the metabolic prediction image 64A includes compound images 66 showing compound graphs for each of the test substance A and metabolites B to D.
• the metabolic prediction image 64A also includes connection lines 68 that connect the compound images 66 before and after the metabolic reaction.
• the reaction name of the metabolic reaction is associated with the connection lines 68 based on the reaction name information 60C.
• the output unit 30G of the server 14 executes control to output a display image 64 to the client terminal 12.
• a screen 24A including the display image 64 is displayed on the display device 24 of the client terminal 12.
• a metabolic prediction image 64A is displayed in a window 70.
• a metabolic reaction process is shown as a tree diagram, which systematically shows the metabolic reactions and metabolites B to D that occur in a chain reaction starting from the test substance A, and the evaluation results of the toxicity of the compound are also shown in an identifiable manner.
• letters indicating the reaction names that correspond to the connecting lines 68 are displayed.
• the text "oxidative desulfurization” is displayed above bond line 68A in metabolic prediction image 64A. This indicates that test substance A will change to metabolic product B through oxidative desulfurization. Additionally, the text “hydrolysis of phosphate ester” is displayed above bond line 68B in metabolic prediction image 64A. This indicates that metabolic product B will change to metabolic product C through hydrolysis of the phosphate ester. Additionally, the text “hydrolysis of phosphate ester” is displayed below bond line 68C in metabolic prediction image 64A. This indicates that metabolic product B will change to metabolic product D through hydrolysis of the phosphate ester. In this way, the bond lines 68 and reaction names are displayed in correspondence with each other in metabolic prediction image 64A.
• User 18 can understand the results of the metabolic prediction and the toxicity assessment by visually checking metabolic prediction image 64A. User 18 can also recognize the names of metabolic reactions by visually checking metabolic prediction image 64A.
• the image generating unit 30F in the processor 30 of the server 14 generates a metabolic prediction image 64A.
• the metabolic prediction image 64A includes a connection line 68 that connects the compound images 66 before and after the metabolic reaction.
• the name of the metabolic reaction is displayed in association with the connection line 68. This makes it easier to understand what reaction caused the compound to change during the metabolic reaction process. As a result, the metabolic reaction process is easier to understand compared to a case where the reaction name is not displayed.
• reaction name is displayed in text in the metabolic prediction image 64A
• the technology of the present disclosure is not limited to this. It is sufficient that the user 18 can identify a metabolic reaction by visually checking the metabolic prediction image 64A, and a mark indicating the reaction name may be displayed in the metabolic prediction image 64A instead of or together with the text indicating the reaction name.
• the metabolic prediction image 64A shows a metabolic reaction process in a tree diagram, but the technology of the present disclosure is not limited to this.
• the metabolic prediction image 64A shows a list of compound images 66.
• the output unit 30G of the server 14 executes control to output a display image 64 to the client terminal 12.
• a screen 24A including the display image 64 is displayed on the display device 24 of the client terminal 12.
• compound images 66 are displayed in a list. Specifically, compound image 66A is displayed in the upper left of the metabolic prediction image 64A, and compound image 66B and compound image 66C are displayed in this order starting from compound image 66A and moving to the right of the page. Compound image 66D is displayed on the left side of the lower row in which compound images 66A to 66C are displayed. In this way, compound images 66 are displayed in a list in the metabolic prediction image 64A.
• a flow image 64B is displayed to the right of a metabolic prediction image 64A in the display image 64.
• an evaluation path is displayed in the flow image 64B.
• the evaluation path of metabolite D shown by the compound image 66D (here, the path leading to "positive") is displayed in a manner that is distinguishable from other paths in the flow image 64B.
• the processor 30 of the server 14 generates a display image 64.
• the display image 64 shows the predicted results of the metabolic reaction in the body of the test substance A and the metabolites B to D generated by the metabolic reaction, and the toxicity evaluation results of at least one compound from the compound group consisting of the test substance A and the metabolites B to D.
• the display image 64 also shows a toxicity judgment flow 32E that is used for evaluating toxicity and has multiple judgment steps. When a compound is selected from the predicted results in the display image 64, the evaluation path of the compound is displayed so as to be distinguishable from other paths. This makes it easier to understand what evaluation path was followed in the toxicity judgment flow 32E to evaluate the toxicity of the compound.
• the technique of the present disclosure is not limited to the embodiment in which the metabolic reaction process is displayed as it is in the display image 64.
• the display range of the metabolic prediction image 64A, the display range of the flow image 64B, and the display range of the flow explanation image 64C in the display image 64 are adjustable.
• a zoom in soft key 76A, a zoom out soft key 76B, and an adjust soft key 76C are displayed below the metabolic prediction image 64A. Note that, although the adjustment of the display range in the metabolic prediction image 64A will be described below, the same applies to the flow image 64B and the flow explanation image 64C.
• the zoom soft key 76A is a soft key for increasing the display magnification of the metabolic reaction process
• the zoom out soft key 76B is a soft key for decreasing the display magnification of the metabolic reaction process.
• the user 18 increases or decreases the display magnification of the metabolic reaction process by pressing the zoom in soft key 76A or the zoom out soft key 76B via the pointer 54.
• the adjust soft key 76C is a soft key for returning the display range of the metabolic reaction process to the original state.
• the user 18 returns the display range of the metabolic reaction process to the state before the display range was changed by pressing the adjust soft key 76C via the pointer 54. In this way, the display range of the metabolic reaction process can be adjusted in the display image 64.
• it becomes easier to understand the metabolic reaction process when the metabolic reaction process is complex for example, when the metabolic reaction process branches multiple times and many metabolic products are generated).
• the display range is enlarged or reduced by the zoom-in soft key 76A or the zoom-out soft key 76B, but the technology of the present disclosure is not limited to this.
• the display image 64 may be enlarged or reduced by operating the wheel.
• the metabolism prediction process, the toxicity evaluation process, and the image generation process are performed in the server 14, but the technology of the present disclosure is not limited to this.
• the metabolism prediction process and the toxicity evaluation process are performed in the server 14, and the image generation process is performed in the client terminal 12.
• the client terminal 12 is an example of an "information processing device" according to the technology of the present disclosure.
• the client terminal 12 includes a computer 38, a reception device 20, a display device 24, a communication I/F 40, an external I/F 42, and a bus 50.
• the computer 38 includes a processor 44, a storage 46, and a RAM 48.
• the processor 44, the storage 46, the RAM 48, the reception device 20, the display device 24, the communication I/F 40, and the external I/F 42 are connected to the bus 50.
• the processor 44 is an example of a "processor" according to the technology disclosed herein.
• computer 38 i.e., processor 44, storage 46, and RAM 48
• the hardware configuration of computer 38 is basically the same as the hardware configuration of computer 26, so a description of the hardware configuration of computer 38 will be omitted here.
• the communication I/F 40 is connected to the network 16.
• the communication I/F 40 is responsible for sending and receiving information to and from an external communication device (e.g., server 14) via the network 16.
• the communication I/F 40 transmits information in response to a request from the processor 44 to the external communication device via the network 16.
• the communication I/F 40 also receives information transmitted from the external communication device, and outputs the received information to the processor 44 via the bus 50.
• the external I/F 42 is responsible for transmitting and receiving various types of information between the client terminal 12 and an external device (not shown) that exists outside the client terminal 12.
• the external device may be, for example, at least one of a smart device, a personal computer, a server, a Universal Serial Bus (USB) memory, a memory card, and a printer.
• An example of the external I/F 42 is a USB interface.
• the external device is directly or indirectly connected to the USB interface.
• Control processing program 46A is a program for executing image display control.
• Processor 30 reads control processing program 46A from storage 46 and executes read control processing program 46A on RAM 48 to perform display control processing.
• the display control processing is realized by processor 44 operating as acquisition unit 44A, image generation unit 44B, and display control unit 44C.
• Computer 38 is an example of a "computer” according to the technology disclosed herein, and control processing program 46A is an example of a "program" according to the technology disclosed herein.
• the metabolic prediction unit 30B outputs metabolic prediction information 60 obtained by the metabolic prediction process to the output unit 30G.
• the toxicity evaluation unit 30D outputs toxicity evaluation information 62 obtained by the toxicity evaluation process to the output unit 30G.
• the output unit 30G outputs the metabolic prediction information 60 and the toxicity evaluation information 62 to the client terminal 12 via the network 16.
• the acquisition unit 44A acquires the metabolic prediction information 60 and the toxicity assessment information 62 via the network 16.
• the acquisition unit 44A then outputs the metabolic prediction information 60 and the toxicity assessment information 62 to the image generation unit 44B.
• the image generation unit 44B generates a display image 64 based on the metabolic prediction information 60, the toxicity assessment information 62, and the toxicity determination flow 32E (not shown).
• the image generation unit 44B then outputs the generated display image 64 to the display control unit 44C.
• the display control unit 44C controls a GUI (Graphical User Interface) to display the display image 64, thereby causing the display device 24 to display the display image 64.
• GUI Graphic User Interface
• the metabolism prediction process, the toxicity evaluation process, and the image generation process are performed in the server 14, but the technology of the present disclosure is not limited to this.
• the metabolism prediction process, the toxicity evaluation process, and the image generation process are performed in the client terminal 12.
• the client terminal 12 is an example of an "information processing device" according to the technology of the present disclosure.
• test substance information 58 is received at the client terminal 12 via the reception device 20.
• the metabolism prediction unit 44D performs a metabolism prediction for the test substance A based on the test substance information 58.
• the toxicity evaluation unit 44E performs a toxicity evaluation for the test substance A and metabolites B to D.
• the image generation unit 44B generates a display image 64 based on the metabolism prediction information 60, the toxicity evaluation information 62, and the toxicity determination flow 32E (not shown).
• the display control unit 44C causes the display device 24 to display the display image 64.
• the server 14 or the client terminal 12 may receive already obtained metabolic prediction information 60 and toxicity evaluation information 62 (e.g., metabolic prediction information 60 and toxicity evaluation information 62 obtained as a result of processing by an external device, or metabolic prediction information 60 and toxicity evaluation information 62 obtained in the past), and execute the image generation process.
• metabolic prediction information 60 and toxicity evaluation information 62 obtained by executing the metabolic prediction process and the toxicity evaluation process
• the server 14 or the client terminal 12 may receive already obtained metabolic prediction information 60 and toxicity evaluation information 62 (e.g., metabolic prediction information 60 and toxicity evaluation information 62 obtained as a result of processing by an external device, or metabolic prediction information 60 and toxicity evaluation information 62 obtained in the past), and execute the image generation process.
• the prediction processing program 32A, the evaluation processing program 32B, and the generation processing program 32C are stored in the storage 32, but the technology of the present disclosure is not limited to this.
• the prediction processing program 32A, the evaluation processing program 32B, and the generation processing program 32C may be stored in a portable storage medium such as an SSD or a USB memory.
• the storage medium is a non-transitory computer-readable storage medium.
• the prediction processing program 32A, the evaluation processing program 32B, and the generation processing program 32C stored in the storage medium are installed in the computer 26.
• the processor 30 executes the control processing of the server 14 according to the prediction processing program 32A, the evaluation processing program 32B, and the generation processing program 32C.
• the control processing program 46A may be stored in a storage medium instead of the storage 46.
• computers 26 and 38 are exemplified, but the technology of the present disclosure is not limited to this, and devices including an ASIC (Application Specific Integrated Circuit), an FPGA (Field Programmable Gate Array), and/or a PLD (Programmable Logic Device) may be applied instead of computers 26 and 38. Also, a combination of hardware and software configurations may be used instead of computers 26 and 38.
• ASIC Application Specific Integrated Circuit
• FPGA Field Programmable Gate Array
• PLD Protein Deposition
• computers 26 and 38 are exemplified, but the technology of the present disclosure is not limited to this, and devices including an ASIC (Application Specific Integrated Circuit), an FPGA (Field Programmable Gate Array), and/or a PLD (Programmable Logic Device) may be applied instead of computers 26 and 38. Also, a combination of hardware and software configurations may be used instead of computers 26 and 38.
• processors listed below can be used as hardware resources for executing the various processes described in the above embodiments.
• An example of a processor is a CPU, which is a general-purpose processor that functions as a hardware resource for executing metabolic prediction processing, toxicity evaluation processing, and/or image generation processing (hereinafter simply referred to as "various processes") by executing software, i.e., a program.
• Another example of a processor is a dedicated electronic circuit, which is a processor having a circuit configuration designed specifically for executing specific processes, such as an FPGA, PLD, or ASIC. All of the processors have built-in or connected memory, and all of the processors execute the various processes by using the memory.
• the hardware resource that executes the various processes may be composed of one of these various processors, or may be composed 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 processor and an FPGA). Also, the hardware resource that executes the various processes may be a single processor.
• a configuration using a single processor firstly, there is a configuration in which one processor is configured by combining one or more processors with software, and this processor functions as a hardware resource that executes various processes. Secondly, there is a configuration in which a processor is used that realizes the functions of the entire system, including multiple hardware resources that execute various processes, on a single IC (Integrated Circuit) chip, as typified by SoC (System-on-a-chip). In this way, various processes are realized using one or more of the above-mentioned various processors as hardware resources.
• IC Integrated Circuit
• these various processors can be electronic circuits that combine circuit elements such as semiconductor elements.
• the various processes described above are merely examples. It goes without saying that unnecessary steps can be deleted, new steps can be added, and the order of processing can be changed without departing from the spirit of the invention.
• a and/or B is synonymous with “at least one of A and B.”
• a and/or B means that it may be just A, or just B, or a combination of A and B.
• the same concept as “A and/or B” is also applied when three or more things are expressed by linking them with “and/or.”
• a processor is provided.
• the processor is a display image showing a predicted result of a metabolic reaction of a test substance in the body and a metabolic product generated by the metabolic reaction, and a toxicity evaluation result of at least one compound of a compound group consisting of the test substance and the metabolic product, wherein when the compound is selected in the display image, a display image is generated including the judgment flow used in the toxicity evaluation, the judgment flow having at least one judgment step, and showing a toxicity judgment procedure in which a path branches depending on the judgment result of the judgment step, and in which, among a plurality of paths, a path leading to the evaluation result of the compound is shown in a manner that is distinguishable from other paths;
• An information processing device that executes control to output the generated display image.
• the display image includes a first display area that displays an explanation of the judgment flow
• the information processing device according to claim 1, wherein an explanation of a judgment content is displayed for each of the judgment steps included in the judgment flow in the first display area.
• ⁇ Appendix 5> The information processing device according to claim 3 or 4, wherein the details of the determination result can be switched between being displayed or not displayed.
• ⁇ Appendix 8> The information processing device according to any one of appendices 1 to 8, wherein in the display image, as the prediction result, a metabolic reaction process is systematically shown using the metabolic reactions and the metabolic products that occur in a chain reaction starting from the test substance.
• ⁇ Appendix 9> The information processing device described in Appendix 8, wherein the metabolic reaction process shown in the display image is a tree diagram shown by compound data representing each compound of the test substance and the metabolic product, and connecting lines connecting the compound data before and after the metabolic reaction.
• ⁇ Appendix 10> The information processing device according to claim 9, wherein the name of the metabolic reaction is displayed in association with the connecting line.

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