Classifications

• • G—PHYSICS
  • G06—COMPUTING OR CALCULATING; COUNTING
  • G06T—IMAGE DATA PROCESSING OR GENERATION, IN GENERAL
  • G06T11/00—Two-dimensional [2D] image generation
  • G06T11/20—Drawing from basic elements
  • G06T11/26—Drawing of charts or graphs
• • 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

Definitions

• the technology disclosed herein relates to an information processing device, an information processing method, and a program.
• toxicity assessments using computer-based in silico methods have come to be performed.
• toxicity assessments of chemical substances it is not enough to simply obtain a toxicity assessment, but it is also necessary to add various considerations to the results of the toxicity assessment from the perspective of the causes of toxicity manifestation or the tendency of compounds that are likely to manifest toxicity.
• JP2013-522649A describes a method for predicting the teratogenicity of a test compound, comprising the steps of: (a) culturing hSLCs in (i) the presence of a first known teratogenic compound; and (ii) in the absence of the first known teratogenic compound; (b) detecting a plurality of metabolites having a molecular weight of less than about 3,000 daltons associated with hSLCs exposed to the first known teratogenic compound compared to hSLCs not exposed to the first known teratogenic compound, and identifying a difference in the metabolic response of hSLCs exposed to the first known teratogenic compound compared to hSLCs not exposed to the first known teratogenic compound; (c) analyzing the difference in metabolic response to generate a set of mass characteristics associated with exposure of hSLCs to the first known teratogenic compound; and (d) detecting a different set of mass characteristics each time.
• the method includes repeating steps a) to c) multiple times with a known teratogenic compound; (e) classifying the mass signature resulting from each exposure to the teratogenic compound to obtain a first reference profile of mass signatures; (f) comparing the profile of mass signatures resulting from exposure of hSLCs to the test compound with the first reference profile to predict the teratogenicity of the test compound; (g) if the test compound is predicted to be a teratogen, adding the profile of mass signatures to the first reference profile to obtain a second reference profile, the second reference profile having a higher predictive accuracy than the first reference profile; and (h) repeating steps f) and g) multiple times with a different test compound each time to obtain a final reference profile.
• WO2011/055820 discloses a system including 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 in a living body, 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, and the display content determination means displays two or more metabolic pathways on the display means so that the strength of association is distinguishable.
• the support device is characterized in that it is capable of displaying content representing two or more metabolic pathways, and further includes a pathway selection input receiving means for receiving a selection input of one of the metabolic pathways from the user when content representing two or more metabolic pathways is displayed on the display means, and the display content determination means causes the display means to display a metabolic pathway map for the metabolic pathway selected by the selection input received by the pathway selection input receiving means, and determines the display content to be displayed on the display means so that increases and decreases in the measured values indicated by the measurement value data for metabolites and/or metabolic enzymes present on the metabolic pathway map can be identified.
• 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 take into consideration toxicity assessment methods, but do not consider evaluation using a toxicity assessment flow chart (hereinafter also simply referred to as a "toxicity assessment flow") used in toxicity assessment.
• the toxicity assessment flow has multiple assessment steps, and the path of the subsequent toxicity assessment branches depending on the assessment result at each assessment step.
• One embodiment of the technology disclosed herein provides an information processing device, information processing method, and program that, when the judgment conditions in a toxicity evaluation are changed, can determine what path a compound that has changed in the evaluation path after the change has taken in the toxicity judgment flow used in the toxicity evaluation.
• the first aspect of the technology disclosed herein is an information processing device that includes a processor, the processor executes control to output a flowchart showing a procedure for obtaining toxicity evaluation results for multiple target compounds that are the subject of toxicity evaluation, in which multiple preset processing steps are arranged in chronological order, and in which the processing steps include a judgment processing step in which the judgment conditions can be changed and in which a subsequent path branches depending on the judgment result, and in the case where a toxicity evaluation result is obtained for at least one target compound among the multiple target compounds according to the procedure, the judgment conditions in the judgment processing step are changed, and a toxicity evaluation result is obtained according to the procedure under the changed judgment conditions, in the control to output the flowchart, if a change occurs between the pre-change path taken to reach the toxicity evaluation result before the change in the judgment conditions and the changed path taken to reach the toxicity evaluation result after the change in the judgment conditions, the processor is an information processing device that identifiably displays the path in which the change has occurred.
• the second aspect of the technology disclosed herein is an information processing device according to the first aspect, in which, when toxicity evaluation results are obtained for multiple target compounds before and after a change in the judgment conditions, the display mode of the pathway in which a change has occurred in the flowchart is changed according to the number of target compounds that have passed through the pathway in which a change has occurred in the toxicity evaluation.
• a third aspect of the technology disclosed herein is an information processing device according to the second aspect, in which the flowchart shows a plurality of processing steps and connecting lines connecting the processing steps arranged one after the other in chronological order, and the path is indicated by the connecting lines, and the display aspect is the thickness of the connecting lines.
• a fourth aspect of the technology disclosed herein is an information processing device according to the third aspect, in which the thickness of the bond line increases as the number of target compounds that have passed through the pathway in which a change has occurred increases.
• a fifth aspect of the technology disclosed herein is an information processing device according to the first aspect, in which a flowchart shows a plurality of processing steps and bond lines connecting the processing steps arranged one after the other in chronological order, and a path is shown by the bond lines, and when a processing step or bond line shown in the flowchart is selected, an image showing a target compound that has passed through the path shown by the processing step or bond line in a toxicity evaluation is displayed.
• a sixth aspect of the technology disclosed herein is an information processing device according to the fifth aspect, in which the image includes structural data showing the molecular structure of the target compound.
• a seventh aspect of the technology disclosed herein is an information processing device according to the sixth aspect, in which the image includes structure data indicating a common structure, which is a partial structure contained as a part of the target compound and is a structure common to multiple target compounds that have passed through a selected processing step or bond line.
• An eighth aspect of the technology disclosed herein is an information processing method that includes executing control to output a flowchart showing a procedure for obtaining toxicity evaluation results for multiple target compounds that are the subject of toxicity evaluation, in which multiple preset processing steps are arranged in chronological order, and in which the processing steps include a judgment processing step in which the judgment conditions can be changed and in which a subsequent path branches depending on the judgment result, and in which, after a toxicity evaluation result has been obtained for at least one target compound among the multiple target compounds according to the procedure, the judgment conditions in the judgment processing step are changed, and a toxicity evaluation result is obtained according to the procedure under the changed judgment conditions, and in the control to output the flowchart, if a change occurs between the path before the change that was taken to reach the toxicity evaluation result before the change in the judgment conditions and the path after the change that was taken to reach the toxicity evaluation result after the change in the judgment conditions, the path in which the change occurred is displayed in an identifiable manner.
• a ninth aspect of the technology disclosed herein is a process that includes executing control to output a flowchart showing a procedure for obtaining toxicity evaluation results for multiple target compounds that are the subject of toxicity evaluation, in which multiple preset processing steps are arranged in chronological order, and in which the processing steps include a judgment processing step in which the judgment conditions can be changed and in which the subsequent paths branch depending on the judgment results.
• the program executes a process to identifiably display the path in which the change occurred.
• the disclosed technology provides an information processing device, information processing method, and program that, when the judgment conditions in a toxicity evaluation are changed, can determine what path a compound that has changed in the evaluation path after the change has taken in the flowchart used in the toxicity evaluation.
• 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. 1 is a conceptual diagram showing an example of a usage mode of an information processing system.
• FIG. 2 is a conceptual diagram showing an example of processing contents of a condition setting unit and a toxicity evaluation unit.
• FIG. 13 is a conceptual diagram illustrating an example of processing content of a difference derivation unit.
• FIG. 4 is a conceptual diagram showing an example of processing contents of an image generating unit.
• 13 is a conceptual diagram showing an example of the display content of a display image 64.
• FIG. FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device. 13 is a flowchart showing an example of the flow of a server control process.
• FIG. 4 is a conceptual diagram showing an example of processing contents of an image generating unit.
• FIG. 2 is a conceptual diagram showing an example of a manner in which a display image is displayed on a display device.
• 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;
• 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 evaluate the characteristics of chemical substances (e.g., to 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 the evaluation of the properties of a chemical substance, the server 14 transmits the 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
• 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.
• the storage 32 stores an evaluation processing program 32A.
• the evaluation processing program 32A is a program that provides an evaluation simulation of the toxicity of chemical substances.
• the processor 30 reads the evaluation processing program 32A from the storage 32, and executes the read evaluation processing program 32A on the RAM 34 to perform toxicity evaluation processing.
• the toxicity evaluation processing is realized by the processor 30 operating as a first acquisition unit 30A, a toxicity evaluation unit 30B, and a condition setting unit 30C.
• the storage 32 also stores a derivation processing program 32B.
• the derivation processing program 32B is a program for deriving changes in pathways in toxicity assessment before and after updating the toxicity determination flow.
• the processor 30 reads out the derivation processing program 32B from the storage 32, and executes the read out derivation processing program 32B on the RAM 34 to perform difference derivation processing.
• the difference derivation processing is realized by the processor 30 operating as a second acquisition unit 30D and a difference derivation unit 30E.
• 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. 10, 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 30F, an image generation unit 30G, and an output unit 30H.
• the generation processing program 32C is an example of a "program" related to the technology disclosed herein.
• toxicity refers to the toxicity that user 18 is interested in as an evaluation item, and examples include mutagenicity, sensitization, and irritation.
• Mutagenicity refers to the property of causing irreversible changes to an organism's genetic information (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.
• the compound list 58 is a list of chemical substances to be subjected to toxicity evaluation. As an example, the number of compounds to be subjected to toxicity evaluation in one toxicity evaluation is several thousand to tens of thousands. Examples of chemical substances include low molecular weight compounds (e.g., molecular weight less than 1000), sugars, peptides, proteins, and nucleic acids.
• the compound list 58 includes multiple compound information 58A.
• the compound information 58A is information that can identify the chemical structure of a compound.
• the compound information 58A is text information that describes the chemical structure, such as a structural formula, a composition formula, and an amino acid sequence, or numerical information that converts such text information into a numerical value.
• the compound list 58 may also be a list of information indicating CAS (Chemical Abstract Service) numbers or names of chemical substances.
• CAS Chemical Abstract Service
• the client terminal 12 or the server 14 refers to table data or the like that records the correspondence between the CAS number or the name of the chemical substance and the chemical structure, and reads out the compound information 58A that corresponds to the input chemical substance.
• the compound list 58 may be a list of image data showing the chemical structure of the compound as a compound graph (i.e., a data structure in which atoms are nodes and bonds are edges).
• the client terminal 12 or the server 14 refers to table data or the like that records the correspondence between the compound graph and the compound information 58A, and reads out the compound information 58A that corresponds to the selected compound graph.
• a screen for selecting a compound list 58 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, a compound list 58.
• the user 18 operates a pointer 54 displayed on the screen of the display device 24 via the mouse 22 to click an input soft key 56.
• the compound list 58 is transmitted from the client terminal 12 to the server 14, and a processing request is made regarding a toxicity evaluation of the compounds.
• each of the multiple pieces of compound information 58A may be input individually, or may be input in multiple lists. Also, one piece of compound information 58A may be input, and the toxicity of one compound and metabolite may be evaluated.
• a compound list 58 is output from the client terminal 12 to the server 14.
• a toxicity evaluation process is executed in the processor 30 of the server 14.
• the toxicity evaluation process is a process for evaluating the toxicity of a compound.
• the first acquisition unit 30A outputs the acquired compound list 58 to the toxicity evaluation unit 30B.
• the toxicity evaluation unit 30B evaluates the toxicity of multiple compounds (i.e., compound groups) indicated by the compound information 58A in the compound list 58.
• the toxicity evaluation unit 30B executes the toxicity evaluation process according to the toxicity determination flow 33.
• the toxicity determination flow 33 is described in the evaluation process program 32A, and is shown in FIG. 4 as being stored in the storage 32.
• the toxicity determination flow 33 is a determination flow used to evaluate toxicity.
• the toxicity judgment flow 33 includes multiple processing steps.
• the multiple processing steps are set in advance and arranged in chronological order according to the toxicity evaluation procedure.
• the processing steps also include a judgment processing step, and the subsequent path branches depending on the judgment result in the judgment processing step.
• the judgment items in each judgment processing step are predetermined.
• the judgment items include, for example, whether or not a compound permeates a cell membrane, or whether or not a compound satisfies a substructure rule.
• the substructure rule is a provision regarding a chemical structure, and is a rule that specifies a predetermined substructure (for example, a substructure in which the user 18 is interested).
• the substructure rule is, for example, the presence or absence of a benzene ring in the chemical structure, and the number of benzene rings.
• the judgment conditions in the judgment processing step are changeable.
• the toxicity evaluation unit 30B inputs the compound list 58 into the toxicity determination flow 33.
• the toxicity evaluation unit 30B executes a determination regarding toxicity evaluation for each determination step for the compound information 58A.
• the toxicity evaluation unit 30B outputs pre-update evaluation information 62A as a toxicity evaluation result according to each toxicity determination flow 33 executed.
• Steps ST1 to ST5 described below are examples of "processing steps” related to the technology of the present disclosure, and steps ST2 to ST5 are examples of "determination processing steps" related to the technology of the present disclosure.
• step ST1 a descriptor calculation is performed on compound information 58A.
• the descriptor include the molar mass of the compound or LogP (a value obtained by taking the common logarithm of the octanol/water partition coefficient).
• step ST2 a determination is made as to whether or not the compound permeates the cell membrane based on the results of the descriptor calculation performed in step ST1.
• 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 ST2 is positive, the toxicity evaluation proceeds to step ST3. If the determination in step ST2 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 ST3 the compounds are classified according to the partial structures of the compounds in step ST3.
• partial structure rules are applied to compound information 58A. This determines whether the compound has a partial structure. The compounds are then classified based on the determination result of whether the molecular structure of each compound contains a partial structure. In other words, the compounds are sorted into predetermined categories according to the combination of partial structures that the compound has. Note that there may be multiple partial structure rules, and for each of the multiple partial structure rules, it is determined whether the compound that is the subject of the toxicity assessment has a partial structure. After the processing of step ST3 is executed, the toxicity assessment proceeds to step ST4.
• step ST4 a judgment is made using the first trained model.
• the first trained model realizes a toxicity judgment function, for example, by performing machine learning using training data on a neural network.
• the training data can be, for example, a data set obtained from the results of past experiments, in which information capable of identifying the classified test substance is used as example data, and information capable of identifying the toxicity judgment result is used as correct answer data.
• step ST5 a judgment is made using a second trained model.
• the second trained model is a trained model different from the first trained model.
• the second trained model realizes a toxicity judgment function, for example, by performing machine learning using training data on a neural network.
• the training data is, for example, a data set obtained from the results of past experiments, in which information capable of identifying the classified test substance is used as example data, and information capable of identifying the toxicity judgment result is used as correct answer data.
• the toxicity evaluation result is either positive (i.e., toxic) or negative (i.e., non-toxic).
• a positive or negative toxicity assessment result e.g., a value of 1 for positive and 0 for negative
• a value indicating the probability of being positive or negative e.g., a score between 0 and 1 may also be output as a toxicity assessment result.
• the toxicity assessment of compound A shows the path and processing steps taken in toxicity assessment flow 33, and an example is shown in which compound A was ultimately assessed as positive.
• pre-update assessment information 62A also includes information showing the path leading to the toxicity assessment result in toxicity assessment flow 33 (hereinafter also simply referred to as the "assessment path"), information showing an explanation of the assessment items, and information showing details of the assessment result for each processing step.
• the toxicity determination flow 33 outputs pre-update evaluation information 62A according to the input compound information 58A.
• the pre-update evaluation information 62A the evaluation results and the route are linked for each compound (see FIG. 4). In this way, the toxicity evaluation process is executed.
• the toxicity evaluation unit 30B outputs the pre-update evaluation information 62A to the second acquisition unit 30D.
• the user may change the evaluation conditions in the evaluation process step.
• One purpose for changing the evaluation conditions is, for example, to improve the accuracy of the toxicity evaluation.
• the user may consider the evaluation results using a certain toxicity evaluation flow 33 and make adjustments to the evaluation conditions based on organic chemistry theory (for example, adding partial structure rules or changing the threshold value for membrane permeability). This may improve the accuracy of the toxicity evaluation using the updated toxicity evaluation flow 33.
• the toxicity determination flow 33 when the toxicity determination flow 33 is updated, it is difficult to grasp the effect of the update on the toxicity assessment by the toxicity determination flow 33.
• the toxicity determination flow 33 is complex (e.g., when there are a large number of determination processing steps), it is difficult to grasp how changes made to the determination processing steps affect changes in the assessment results.
• the processor 30 executes a difference derivation process.
• the difference derivation process is a process for deriving changes that have occurred in the toxicity evaluation before and after the update of the toxicity determination flow 33.
• the user 18 inputs a descriptor list 60 and a structural rule list 61 to the client terminal 12 via the reception device 20.
• the descriptor list 60 is a list of descriptors used for judgment in the judgment processing step of the toxicity determination flow 33 after the update.
• the descriptor list 60 includes multiple pieces of descriptor information 60A.
• the descriptor information 60A includes information that is a descriptor used in a processing step (e.g., step ST1 shown in FIG.
• the descriptor information 60A also includes information that is a threshold used in a judgment processing step (e.g., step ST2 shown in FIG. 5) that compares the result of the descriptor calculation with a threshold and can identify the changed threshold.
• the structure rule list 61 is a list of partial structure rules.
• the structure rule list 61 includes multiple pieces of structure rule information 61A.
• the structure rule information 61A is information that can identify a partial structure. More specifically, the structure rule information 61A is text information that describes the chemical structure of the partial structure, such as the structural formula, composition formula, and amino acid sequence, or numerical information obtained by converting such text information into numerical values.
• the structure rule list 61 may also be a list of information indicating the names of chemical structures. In this case, the client terminal 12 or the server 14 refers to table data or the like that records the correspondence between the names of chemical structures and the chemical structures, and reads out the structure rule information 61A that corresponds to the input partial structure.
• the structural rule list 61 may also be a list of image data showing the chemical structure of the partial structure as a compound graph (i.e., a data structure in which atoms are nodes and bonds are edges).
• the client terminal 12 or the server 14 refers to table data or the like that records the correspondence between the compound graph and the structural rule information 61A, and reads out the structural rule information 61A that corresponds to the selected compound graph.
• a screen for selecting a descriptor list 60 and a structure rule list 61 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, the descriptor list 60 and the structure rule list 61.
• the user 18 clicks on the input soft key 56 by operating the pointer 54 displayed on the screen of the display device 24 via the mouse 22.
• the descriptor list 60 and the structure rule list 61 are transmitted from the client terminal 12 to the server 14, and a processing request is made to update the toxicity determination flow 33.
• the first acquisition unit 30A outputs the acquired descriptor list 60 and structure rule list 61 to the condition setting unit 30C.
• the condition setting unit 30C changes the judgment conditions of the judgment processing step of the toxicity judgment flow 33 based on the descriptor list 60 and structure rule list 61. Specifically, the condition setting unit 30C changes the descriptors used in the processing step in which the descriptor calculation is performed, according to the descriptor information 60A indicated by the descriptor list 60.
• the condition setting unit 30C also changes the thresholds used in the judgment processing step in which the descriptor calculation results are compared with a threshold, according to the descriptor information 60A.
• the descriptors in step ST1 are changed based on the descriptor list 60, and further, the thresholds in the membrane permeability check in step ST2 are changed.
• the condition setting unit 30C changes the partial structure rule used in the determination process step to which the partial structure rule is applied, according to the structural rule information 61A indicated by the structural rule list 61.
• the partial structure rule applied in step ST3 is changed based on the structural rule list 61. For example, if a benzene ring is listed as a partial structure, the structural formula determined as a benzene ring by the structural rule list 61 is changed.
• the condition setting unit 30C then outputs the updated toxicity determination flow 33 to the toxicity evaluation unit 30B.
• the toxicity evaluation unit 30B uses the updated toxicity determination flow 33 to evaluate the toxicity of multiple compounds (i.e., compound groups) indicated by the compound information 58A in the compound list 58.
• the compound groups to be evaluated here are the same as the compound groups for which toxicity evaluation was performed using the toxicity determination flow 33 before the update.
• the toxicity evaluation unit 30B outputs the results of the toxicity evaluation performed using the updated toxicity determination flow 33 to the second acquisition unit 30D as updated evaluation information 62B.
• the updated evaluation information 62B includes information indicating the results of the toxicity evaluation, as well as information indicating the evaluation path, information indicating an explanation of the judgment items, and information indicating details of the judgment results for each processing step.
• the toxicity evaluation of compound A shows the route and the judgment steps taken in the toxicity evaluation flow 33 after the update, and an example is shown in which compound A is finally evaluated as negative.
• the evaluation route in the toxicity evaluation of compound A shown in FIG. 7 is different from the evaluation route in the toxicity evaluation of compound A shown in FIG. 5.
• the judgment result of step ST3 for compound A is different due to the change in the judgment conditions in step ST3, and the evaluation route thereafter changes.
• the conclusion of the toxicity evaluation result is also different, in that the toxicity evaluation result of compound A was positive before the change in the judgment conditions, but changed to negative after the judgment conditions were updated.
• the second acquisition unit 30D outputs pre-update evaluation information 62A and post-update evaluation information 62B to the difference derivation unit 30E.
• the difference derivation unit 30E executes a difference derivation process. Specifically, the difference derivation unit 30E compares the evaluation path indicated by the pre-update evaluation information 62A with the evaluation path indicated by the post-update evaluation information 62B for each compound. Then, the difference derivation unit 30E extracts compounds in the post-update evaluation information 62B whose evaluation path has changed from the pre-update evaluation information 62A, and generates difference evaluation information 62C.
• the difference evaluation information 62C is information that can identify compounds whose evaluation path has changed and the evaluation path after the change when the judgment conditions are changed.
• the third acquisition unit 30F outputs the difference evaluation information 62C and the toxicity determination flow 33 to the image generation unit 30G.
• the image generation unit 30G generates a display image 64 based on the difference evaluation information 62C and the toxicity determination flow 33.
• the display image 64 includes a flow image 64A.
• the flow image 64A is an example of a "flowchart" related to the technology of the present disclosure.
• Flow image 64A is an image showing the procedure for obtaining the results of toxicity assessment of a group of compounds using toxicity determination flow 33.
• Flow image 64A includes multiple step symbols 64A1 and connecting lines 64A2.
• the connecting lines 64A2 show the path of toxicity assessment in toxicity determination flow 33.
• Step symbols 64A1 are symbols that show the content of each processing step in toxicity determination flow 33.
• text explaining the content of the processing step is shown within a rectangular frame.
• the display mode of the evaluation path after the change is changed depending on the number of compounds that have passed through the evaluation path after the change.
• the thickness of the bond line 64A2 indicating the evaluation path after the change of a compound whose evaluation path has changed is changed depending on the number of compounds that have passed through the bond line 64A2.
• the thickness of the bond line 64A2 is displayed thicker the more compounds that have passed through the bond line 64A2.
• the difference evaluation information 62C includes the evaluation results and evaluation paths for each compound whose evaluation path has changed, such as compound A and compound C.
• the image generating unit 30G counts the number of compounds passing through the paths between each processing step of the toxicity determination flow 33 based on the evaluation path for each compound extracted from the difference evaluation information 62C, and increases the thickness of the corresponding bond line 64A2 for paths with a larger number of paths.
• the bond line 64A2 corresponding to the path leading to "classification by substructure” is thicker than the path leading from the processing step of "membrane permeability check" to "negative". From this, it can be seen that in the compound whose evaluation path has changed, there are more compounds that pass through the path from the processing step of "membrane permeability check" to "classification by substructure". Also, from the thickness of the two bond lines 64A2 branching from the processing step of "classification by substructure", it can be seen that there are more compounds that pass through the path leading to the "second trained model” than the path leading to the "first trained model".
• each step symbol 64A1 is linked to information indicating a compound that has passed through the processing step based on the difference evaluation information 62C.
• each bond line 64A2 is linked to information indicating a compound that has passed through the bond line 64A2 based on the difference evaluation information 62C.
• the step symbol 64A1 and bond line 64A2 corresponding to the evaluation path indicated by the difference evaluation information 62C are associated with the compound indicated by the difference evaluation information 62C.
• a pre-update flow image 65 may be displayed together with a flow image 64A in the display image 64.
• the pre-update flow image 65 is an image showing the evaluation path taken by the compound indicated by the difference evaluation information 62C in the toxicity determination flow 33 before the update (see FIG. 5).
• the image generating unit 30G generates the pre-update flow image 65 based on the toxicity determination flow 33 before the update and the difference evaluation information 62C, similar to the flow image 64A. Then, the image generating unit 30G arranges the pre-update flow image 65 and the flow image 64A side by side in the display image 64.
• the display mode of the evaluation path is also changed according to the number of compounds that have passed through the evaluation path.
• the thickness of the bond line 64A2 indicating the evaluation path before the change is changed according to the number of compounds that have passed through the bond line 64A2.
• the thickness of the bond line 64A2 is displayed thicker the more compounds that have passed through the bond line 64A2.
• pre-update flow image 65 when a change occurs in the evaluation pathway, it is easy to identify the pathway in which the change occurred by comparing pre-update flow image 65 with flow image 64A. Furthermore, in each of pre-update flow image 65 and flow image 64A, the display mode of the evaluation pathway is changed according to the number of compounds that have passed through the evaluation pathway. This makes it easy to compare the evaluation pathways before and after the change for compounds in which the evaluation pathway has changed.
• the image generation unit 30G outputs the generated display image 64 to the output unit 30H.
• the output unit 30H of the server 14 executes control to output the 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.
• the display image 64 includes a flow image 64A.
• toxicity evaluation using the toxicity determination flow 33 for some compounds in the compound group (e.g., compound A described above), changes have occurred between the evaluation path before and after the change in the determination conditions.
• the flow image 64A displays the path in which the change has occurred in an identifiable manner. In the example shown in FIG. 11, the evaluation path taken by a compound whose evaluation path has changed in the updated toxicity determination flow 33 is displayed in the flow image 64A showing the updated toxicity determination flow 33.
• the step symbol 64A1 is selected via the pointer 54.
• the detailed image 64B is displayed.
• the detailed image 64B includes a compound image 64B1 showing a compound that has passed through the selected processing step in the toxicity evaluation.
• the step symbol 64A1 corresponding to the processing step of the toxicity evaluation using the second trained model is selected, and the structural formula showing the molecular structures of the three compounds that were the subject of the toxicity evaluation using the second trained model is shown in the compound image 64B1.
• structural data other than the structural formula for example, a compound graph or text describing the molecular structure may be displayed.
• the compound image 64B1 is an example of "structural data showing the molecular structure of the target compound" according to the technology of the present disclosure.
• step symbol 64A1 when step symbol 64A1 is selected, detailed image 64B of a compound that has passed through the processing step corresponding to step symbol 64A1 is displayed, but this is merely one example.
• step symbol 64A1 the compound that has been input to the processing step corresponding to step symbol 64A1 or the compound that has been output from the processing step may be displayed in detailed image 64B.
• the compound that has been input to the processing step or the compound that has been output may be displayed in detailed image 64B in a switchable manner.
• the bond line 64A2 may also be selected, in which case a compound image 64B1 corresponding to the compound that passed through the bond line 64A2 in the toxicity evaluation is displayed.
• the server control process is a process executed by the server 14, and includes the toxicity assessment process, difference derivation process, and image generation process described above.
• FIG. 12 is a flowchart showing an example of the server control process. The process flow shown in FIG. 12 is an example of an "information processing method" according to the technology disclosed herein.
• step ST10 the first acquisition unit 30A determines whether or not the compound list 58 and the processing request have been acquired. If it is determined in step ST10 that the compound list 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 compound list 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 toxicity evaluation unit 30B performs toxicity evaluation on the compounds indicated by the compound list 58 acquired in step ST10 using the toxicity determination flow 33. This results in the pre-update evaluation information 62A.
• step ST12 the server control processing proceeds to step ST14.
• step ST14 the first acquisition unit 30A determines whether or not the descriptor list 60 and the structure rule list 61 have been acquired. If it is determined in step ST14 that the descriptor list 60 and the structure rule list 61 have been acquired, the determination is affirmative, and the server control process proceeds to step ST16. If it is determined in step ST14 that the descriptor list 60 and the structure rule list 61 have not been acquired, the determination is negative, and the server control process returns to step ST14.
• step ST16 the condition setting unit 30C updates the toxicity determination flow 33 based on the descriptor list 60 and the structure rule list 61 acquired in step ST14. Specifically, the condition setting unit 30C changes the determination conditions in the determination step of the toxicity determination flow 33 according to the descriptor list 60 and the structure rule list 61.
• the server control processing proceeds to step ST18.
• step ST18 the toxicity evaluation unit 30B uses the updated toxicity determination flow 33 to perform toxicity evaluation on the compounds indicated by the compound list 58 acquired in step ST10. This results in updated evaluation information 62B.
• the server control processing proceeds to step ST20.
• step ST20 the difference derivation unit 30E compares the pre-update evaluation information 62A obtained in step ST12 with the post-update evaluation information 62B obtained in step ST18. This results in difference evaluation information 62C indicating compounds whose toxicity evaluation pathways have changed before and after the update.
• step ST20 the server control processing proceeds to step ST22.
• step ST22 the image generation unit 30G generates a display image 64 based on the difference evaluation information 62C.
• the display image 64 includes a flow image 64A.
• the server control processing proceeds to step ST24.
• step ST24 the output unit 30H executes control to output the display image 64 generated by the image generation unit 30G in step ST22 to the client terminal 12. Specifically, the output unit 30H transmits the display image 64 to the client terminal 12.
• step ST24 the server control processing proceeds to step ST26.
• step ST26 the output unit 30H 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 an instruction to terminate the server control process has been accepted. If the termination condition has not been satisfied in step ST26, the determination is negative, and the server control process proceeds to step ST10. If the termination condition has been satisfied in step ST26, the determination is positive, and the server control process terminates.
• the toxicity evaluation unit 30B performs toxicity evaluation of the compound in the processor 30 of the server 14.
• the condition setting unit 30C updates the toxicity judgment flow 33 based on the descriptor list 60 and the structure rule list 61.
• the toxicity evaluation unit 30B then performs toxicity evaluation of the compound using the updated toxicity judgment flow 33.
• the difference derivation unit 30E generates difference evaluation information 62C by comparing the pre-update evaluation information 62A with the post-update evaluation information 62B.
• the image generation unit 30G generates a flow image 64A based on the difference evaluation information 62C.
• the flow image 64A displays in an identifiable manner the path that has changed between the path before and after the change of the judgment conditions.
• the output unit 30H then executes control to output a display image 64 including the flow image 64A. This makes it easier to visually grasp, when the judgment conditions in the toxicity evaluation are changed, what path was followed by the compound in the evaluation path after the change in the flow image 64A. This makes it easier for users to understand how changes to the evaluation criteria affect the evaluation results.
• the display mode of the pathway in which a change has occurred in the flow image 64A is changed according to the number of compounds that have passed through the pathway in which a change has occurred in the toxicity evaluation. This makes it easier to understand what pathway a compound that has changed in the evaluation results after the evaluation conditions have been changed has taken in the toxicity evaluation flow 33.
• the flow image 64A includes a plurality of step symbols 64A1 and bond lines 64A2 that connect the step symbols 64A1 arranged one behind the other in chronological order.
• a path is indicated by the bond lines 64A2.
• the thickness of the bond lines 64A2 is changed according to the number of compounds that have passed through a path in which a change has occurred. This makes it easier to visually grasp the number of compounds that have passed through a path in which a change has occurred.
• a compound image 64B1 is displayed that indicates a compound that has passed through the step symbol 64A1 in the toxicity evaluation. This makes it possible to grasp compounds that have undergone a change in the evaluation path after a change in the judgment conditions for each processing step of the flow image 64A.
• the compound image 64B1 includes structure data indicating the molecular structure of the compound. This makes it possible to grasp the type of molecular structure of a compound whose evaluation path has changed after the judgment conditions have been changed.
• the flow of toxicity assessment in the toxicity determination flow 33 shown in this first embodiment is merely one example.
• the flow of toxicity assessment in the toxicity determination flow 33 can be selected or changed as appropriate by the user.
• the processing steps shown in the flow image 64A do not need to be all of the processing steps included in the toxicity determination flow 33, and a form in which only some of the processing steps are displayed may be used. For example, a form in which the processing steps in which the user 18 is interested are displayed as the flow image 64A may be used.
• the detailed image 64B includes structure data showing the molecular structure of the compound that has passed through the step symbol 64A1, but the technology of the present disclosure is not limited to this.
• the detailed image 64B includes, together with the compound image 64B1, structure data showing a common structure common to the compounds that have passed through the processing steps.
• the third acquisition unit 30F outputs the difference evaluation information 62C and the toxicity determination flow 33 to the image generation unit 30G.
• the image generation unit 30G generates a display image 64 based on the difference evaluation information 62C and the toxicity determination flow 33.
• the display image 64 includes a flow image 64A that is an image showing the toxicity determination flow 33.
• the step symbol 64A1 is linked to information indicating the compound that has passed through the processing step corresponding to the step symbol 64A1 based on the difference evaluation information 62C.
• each bond line 64A2 is linked to information indicating the compound that has passed through the bond line 64A2 based on the difference evaluation information 62C.
• a common structure that is a structure common to multiple compounds (here, compounds A and C) is linked to the compound. As a result, not only information indicating the compound but also information indicating the common structure of the compounds is linked to the step symbol 64A1 and the bond line 64A2.
• the image generating unit 30G outputs the generated display image 64 to the output unit 30H.
• the output unit 30H of the server 14 executes control to output the display image 64 to the client terminal 12.
• a step symbol 64A1 is selected via the pointer 54.
• a detailed image 64B is displayed.
• Detailed image 64B includes compound image 64B1 and common structure image 64B2.
• Common structure image 64B2 is an image showing the common structure of multiple compounds that have passed through a processing step.
• a common structure is a partial structure contained as part of a compound that has passed through a processing step, and is a structure common to multiple compounds.
• a step symbol 64A1 corresponding to a processing step of the toxicity assessment using the second trained model is selected, and a structural formula showing the common structure of the compounds that were the subject of the toxicity assessment using the second trained model is shown in the common structure image 64B2.
• the common structure image 64B2 is an example of "structural data showing a common structure" related to the technology of the present disclosure.
• the detailed image 64B includes a common structure image 64B2 that shows structural data indicating the common structure of the compounds that have passed through the processing step. This makes it possible to grasp what common structure is present for multiple compounds that have undergone changes in the evaluation path after the judgment conditions have been changed. In addition, for example, by grasping the common molecular structure, it becomes easy to consider what common structure is the cause of the effect of a change in the judgment conditions on a change in the evaluation path.
• step symbol 64A1 is selected, but bond line 64A2 may also be selected, in which case common structure image 64B2 corresponding to the compound that passed through bond line 64A2 in the toxicity evaluation is displayed.
• the toxicity assessment process, the difference derivation 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 toxicity assessment process and the difference derivation 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.”
• 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 generation and display control.
• Processor 30 reads control processing program 46A from storage 46 and executes read control processing program 46A on RAM 48 to perform image generation processing.
• the image generation 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
• control processing program 46A is an example of a "program” according to the technology disclosed herein.
• the toxicity assessment unit 30B outputs pre-update evaluation information 62A and post-update evaluation information 62B obtained by the toxicity assessment process to the output unit 30H.
• the difference derivation unit 30E executes the difference derivation process and outputs difference evaluation information 62C obtained based on the pre-update evaluation information 62A and post-update evaluation information 62B to the output unit 30H.
• the output unit 30H outputs the difference evaluation information 62C to the client terminal 12 via the network 16.
• the acquisition unit 44A acquires the difference evaluation information 62C via the network 16.
• the acquisition unit 44A also acquires the toxicity determination flow 33.
• the acquisition unit 44A then outputs the difference evaluation information 62C and the toxicity determination flow 33 to the image generation unit 44B.
• the image generation unit 44B generates a display image 64 based on the difference evaluation information 62C and the toxicity determination flow 33.
• the image generation unit 44B then outputs the generated display image 64 to the display control unit 44C.
• the display control unit 44C performs GUI (Graphical User Interface) control to display the display image 64 including the flow image 64A, thereby causing the display device 24 to display the display image 64 including the flow image 64A.
• GUI Graphic User Interface
• the toxicity assessment process, the difference derivation 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 toxicity assessment process, the difference derivation 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.”
• a compound list 58 is received in the client terminal 12 via the reception device 20.
• a toxicity evaluation unit 44E performs toxicity evaluation on the group of compounds indicated by the compound list 58 using a toxicity determination flow 33.
• a descriptor list 60 and a structure rule list 61 are received in the client terminal 12 via the reception device 20.
• the toxicity determination flow 33 is updated based on the descriptor list 60 and the structure rule list 61.
• the toxicity evaluation unit 44E performs toxicity evaluation on the compounds indicated by the compound list 58 using the updated toxicity determination flow 33.
• the difference derivation unit 44D generates difference evaluation information 62C based on the pre-update evaluation information 62A and the post-update evaluation information 62B.
• the image generation unit 44B generates a display image 64 based on the difference evaluation information 62C and the toxicity determination flow 33.
• the display control unit 44C causes the display device 24 to display the display image 64 including the flow image 64A.
• the descriptor list 60 and the structural rule list 61 are input to change the judgment conditions of the judgment step of the toxicity judgment flow 33, but the technology of the present disclosure is not limited to this.
• the judgment conditions may be changed by directly inputting the judgment conditions in the toxicity judgment flow 33 by the user.
• pre-update evaluation information 62A is obtained by executing a toxicity evaluation process
• the server 14 or the client terminal 12 may receive pre-update evaluation information 62A that has already been obtained (e.g., pre-update evaluation information 62A obtained as a result of processing by an external device, or pre-update evaluation information 62A obtained in the past), and execute an image generation process.
• the evaluation processing program 32A, the derivation processing program 32B, and the generation processing program 32C are stored in the storage 32, but the technology disclosed herein is not limited to this.
• the evaluation processing program 32A, the derivation 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 evaluation processing program 32A, the derivation 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 evaluation processing program 32A, the derivation 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 disclosed herein 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 disclosed herein 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 toxicity assessment processing, difference derivation 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 first, 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 idea 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 execute control to output a flowchart showing a procedure for obtaining toxicity evaluation results of a plurality of target compounds that are to be subjected to toxicity evaluation, the flowchart including a plurality of preset processing steps arranged in chronological order, the processing steps including a judgment processing step in which judgment conditions can be changed and a subsequent path branches depending on the judgment result; After the toxicity evaluation result is obtained according to the procedure for at least one of the plurality of target compounds, the judgment conditions in the judgment processing step are changed, and the toxicity evaluation result is obtained according to the procedure under the changed judgment conditions.
• the information processing device in which the processor, in controlling the output of the flowchart, if a change occurs between the pre-change path taken to reach the toxicity evaluation result before the judgment conditions are changed and the changed path taken to reach the toxicity evaluation result after the judgment conditions are changed, displays the path in which the change has occurred in an identifiable manner.
• ⁇ Appendix 2> In the case where the toxicity evaluation results are obtained for a plurality of the target compounds before and after the change of the judgment conditions, 2.
• a display mode of the pathway in which the change has occurred is changed depending on the number of the target compounds that have passed through the pathway in which the change has occurred in the toxicity evaluation.
• ⁇ Appendix 3> the flowchart shows a plurality of the processing steps and connection lines connecting the processing steps arranged one after the other in a time series, and the path is shown by the connection lines;
• the information processing device according to claim 2 wherein the display mode is a thickness of the connecting line.
• ⁇ Appendix 4> The information processing device according to claim 3, wherein the thickness of the bond line increases as the number of the target compounds that have passed through the pathway in which the change has occurred increases.
• ⁇ Appendix 5> the flowchart shows a plurality of the processing steps and connection lines connecting the processing steps arranged one after the other in a time series, and the path is shown by the connection lines; 5.

Landscapes

• Engineering & Computer Science (AREA)
• Theoretical Computer Science (AREA)
• Physics & Mathematics (AREA)
• General Physics & Mathematics (AREA)
• Chemical & Material Sciences (AREA)
• Crystallography & Structural Chemistry (AREA)
• Life Sciences & Earth Sciences (AREA)
• Bioinformatics & Cheminformatics (AREA)
• Bioinformatics & Computational Biology (AREA)
• Computing Systems (AREA)
• Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
• Management, Administration, Business Operations System, And Electronic Commerce (AREA)

Priority Applications (3)

Applications Claiming Priority (2)

Related Child Applications (1)

Publications (1)

Family

ID=93658147

Family Applications (1)

Country Status (4)

Citations (4)

• 2024
  • 2024-05-31 WO PCT/JP2024/020081 patent/WO2024248145A1/ja not_active Ceased
  • 2024-05-31 EP EP24815625.9A patent/EP4723122A1/en active Pending
  • 2024-05-31 JP JP2025524917A patent/JPWO2024248145A1/ja active Pending
• 2025
  • 2025-11-26 US US19/402,827 patent/US20260094323A1/en active Pending

Patent Citations (4)

Non-Patent Citations (2)

Also Published As

Similar Documents

Legal Events