WO2022149395A1 - 情報処理装置、情報処理方法、及び情報処理プログラム - Google Patents
情報処理装置、情報処理方法、及び情報処理プログラム Download PDFInfo
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- 238000003672 processing method Methods 0.000 title claims description 4
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- 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
- G16C20/50—Molecular design, e.g. of drugs
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- 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
- G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
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- 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
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- 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
- G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
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- 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 disclosed technology relates to information processing devices, information processing methods, and information processing programs.
- Japanese Patent Application Laid-Open No. 2006-323833 prepares the geometry of the physiologically active compound to be designed by (1) extracting atomic coordinates from a compound having a specific physiological activity and a known structure.
- the molecular structure of the candidate compound is determined by arranging possible combinations of atomic species so as to satisfy the bond order relationship between atoms with respect to the geometry prepared in the first step and (2) first step.
- the second step to be acquired, (3) is characterized by having a third step of evaluating the molecular structure of the candidate compound obtained in the second step based on the activity score obtained from the model for predicting the physiological activity of the compound.
- a method for designing a physiologically active compound is described.
- Japanese Patent Application Laid-Open No. 2001-58962 comprehensively stores an input device for inputting desired required characteristics and library creation conditions and a molecular structure that can be theoretically generated based on the library creation conditions.
- the molecular structure library creation unit that creates the library and the molecular structure that is expected to have the characteristics that match the required characteristics by evaluating the characteristics of the molecular structure stored in the molecular structure library using computational scientific methods.
- a molecular structure development support system including a molecular structure extraction device provided with a characteristic evaluation unit for extraction and an output device for outputting the molecular structure extracted by the molecular structure extraction device is described.
- the designer designs the structure of the chemical substance through an editor.
- the editor inputs the structure of the chemical substance, it outputs the molecular weight and performance index value according to the input structure.
- This information is very important for structural design of chemical substances for the purpose of producing chemical substances exhibiting desired performance. Therefore, the designer always keeps in mind the performance index value output from the editor when designing.
- the existing editor can output the molecular weight and the performance index value according to the input structure, but does not have the function of presenting the structure of the chemical substance exhibiting the desired performance. Therefore, the structural design of the chemical substance exhibiting the desired performance is performed by trial and error of the designer, which imposes a heavy burden on the designer.
- the disclosed technology was made in view of the above points, and aims to support the structural design of chemical substances that exhibit desired performance.
- the information processing apparatus is an information processing apparatus including at least one processor, wherein the processor is a structural data indicating the structure of a chemical substance and an evaluation function for evaluating a specific performance of the chemical substance.
- the processor is a structural data indicating the structure of a chemical substance and an evaluation function for evaluating a specific performance of the chemical substance. From a database that accepts input and records structural data indicating the structure of each of a plurality of known chemical substances, known chemical substances that have the same basic structure as the input structure indicated by the input structural data are extracted. Then, a new structure in which the input structure is modified based on the structure of the extracted known chemical substance or a new structure in which the structure of the extracted known chemical substance is modified is generated, and the index value regarding the specific performance of the generated new structure is obtained. Is derived, the evaluation value of the new structure is derived based on the derived index value and the evaluation function, and the process of displaying the new structure according to the evaluation value is performed.
- the processor may generate a new structure by adding a partial structure associated with the basic structure of the extracted known chemical substance to the input structure.
- the processor may generate a new structure by removing the substructure associated with the basic structure of the input structure from the input structure.
- the processor may perform a process of displaying the difference between the new structure and the input structure in a recognizable manner.
- the processor may perform a process of ranking a plurality of new structures based on evaluation values and displaying the plurality of new structures in a manner in which the ranking result can be recognized.
- the processor may perform a process of deriving an index value relating to a specific performance for the input structure and displaying the derived index value for each of the input structure and the new structure.
- the processor may perform a process of displaying only the new structure whose evaluation value is equal to or larger than the threshold value among the plurality of generated new structures.
- the information processing method accepts the input of structural data indicating the structure of a chemical substance and an evaluation function for evaluating a specific performance of the chemical substance, and for each of a plurality of known chemical substances, the chemical substance of the chemical substance is received. From the database that records the structural data showing the structure, known chemical substances that have the same basic structure as the input structure shown by the input structural data are extracted, and the input structure is modified based on the structure of the extracted known chemical substances. A new structure is generated by modifying the structure of the extracted new structure or the extracted known chemical substance, and for the generated new structure, the index value related to a specific performance is derived, and the new structure is derived based on the derived index value and the evaluation function.
- the processor included in the information processing apparatus executes the process of deriving the evaluation value of the above and displaying the new structure according to the evaluation value.
- the information processing program accepts the input of structural data showing the structure of a chemical substance and an evaluation function for evaluating the specific performance of the chemical substance, and for each of a plurality of known chemical substances of the chemical substance. From the database that records the structural data showing the structure, known chemical substances that have the same basic structure as the input structure shown by the input structural data are extracted, and the input structure is modified based on the structure of the extracted known chemical substances. A new structure is generated by modifying the structure of the extracted new structure or the extracted known chemical substance, and for the generated new structure, the index value related to a specific performance is derived, and the new structure is derived based on the derived index value and the evaluation function.
- This is a program for causing a processor included in an information processing apparatus to execute a process of deriving an evaluation value of a substance and displaying a new structure according to the evaluation value.
- FIG. 1 is a diagram showing an example of a hardware configuration of the information processing apparatus 10 according to the embodiment of the disclosed technique.
- the information processing device 10 includes a CPU (Central Processing Unit) 101, a memory 102 as a temporary storage area, and a storage unit 103. Further, the information processing apparatus 10 includes a display unit 104 such as a liquid crystal display, an input unit 105 including an input device such as a keyboard and a mouse, and a network I / F (InterFace) 106 connected to the network.
- the CPU 101, the memory 102, the storage unit 103, the display unit 104, the input unit 105, and the network I / F 106 are each connected to the bus 108.
- the storage unit 103 is realized by a non-volatile storage medium such as an HDD (Hard Disk Drive), an SSD (Solid State Drive), or a flash memory.
- the information processing program 110 and the chemical substance database 120 are stored in the storage unit 103.
- the CPU 101 reads the information processing program 110 from the storage unit 103, expands the information processing program 110 into the memory 102, and executes the program.
- An example of the information processing apparatus 10 is a server computer or the like.
- the CPU 101 is an example of a processor in the disclosed technique.
- the information processing apparatus 10 is used for structural design of chemical substances and has a function as a molecular design editor.
- the structural data representing the structure of the chemical substance handled by the information processing apparatus 10 according to the present embodiment is expressed in a graph format.
- FIG. 2 is a diagram showing an example of structural data 200 of a chemical substance expressed in a graph format.
- the atoms constituting the chemical substance are represented by the nodes 201, and the bonds between the atoms are represented by the edges 202.
- the format of the structural data handled by the information processing apparatus 10 is not limited to the graph format, and may be, for example, a character string format such as a DNA (DeoxyriboNucleic Acid) base sequence.
- FIG. 3 is a diagram showing an example of the chemical substance database 120 stored in the storage unit 103.
- the chemical substance database 120 records structural data representing the overall structure of the chemical substance for each of the plurality of known chemical substances. Structural data is represented in graph format. Each of the structural data is associated with at least one index value representing the performance of the chemical substance. Examples of index values include boiling point, melting point, glass transition temperature, partition coefficient, density, viscosity, coefficient of thermal expansion, and molecular weight. The index value may be, for example, an actually measured value or a nominal value obtained by a past experiment.
- FIG. 4 is a functional block diagram showing an example of the functional configuration of the information processing apparatus 10.
- the information processing apparatus 10 includes a reception unit 11, a search unit 12, a generation unit 13, a first derivation unit 14, a second derivation unit 15, and a display processing unit 16.
- the information processing apparatus 10 functions as a reception unit 11, a search unit 12, a generation unit 13, a first derivation unit 14, a second derivation unit 15, and a display processing unit 16. do.
- FIG. 5 is a diagram showing an example of the input structure 300.
- the nodes constituting the basic structure 300A are hatched.
- the basic structure will be described later.
- the input of the input structure to the information processing apparatus 10 can be performed by operating the input unit 105.
- the reception unit 11 receives structural data indicating an input structure input by the user, and supplies the structural data to the search unit 12 and the generation unit 13.
- an evaluation function for evaluating the specific performance of the chemical substance into the information processing apparatus 10.
- An evaluation value that evaluates the performance of the new structure generated by the generation unit 13 is derived using an evaluation function.
- the evaluation function is formulated so that the closer the performance of the generated new structure is to the target, the higher the evaluation value.
- the evaluation function is formulated so that the closer the boiling point and partition coefficient of the new structure are to the target, the higher the evaluation value. The details of the new structure will be described later.
- the evaluation function can be input to the information processing apparatus 10 by operating the input unit 105.
- the reception unit 11 receives the evaluation function input by the user and supplies it to the second derivation unit 15.
- the search unit 12 searches for and extracts from the chemical substance database 120 known chemical substances that have the same basic structure as the input structure received by the reception unit 11.
- the basic structure is a structure forming a skeleton of a chemical substance, and may be, for example, a structure corresponding to a main chain.
- the basic structure may be a predefined one.
- the search unit 12 extracts all the corresponding chemical substances.
- the structure of the chemical substance extracted by the search unit 12 is hereinafter referred to as an extracted chemical structure.
- FIG. 6 is a diagram showing an example of the extracted chemical structure 400. In FIG. 6, the nodes constituting the basic structure 400A of the extracted chemical structure 400 are hatched.
- the basic structure 400A in the two extraction chemical structures 400 shown in FIG. 6 is the same as the basic structure 300A in the input structure 300 shown in FIG.
- the search unit 12 supplies structural data indicating the extracted chemical structure to the generation unit 13.
- the generation unit 13 generates a new structure in which the input structure is modified based on the extracted chemical structure. For example, the generation unit 13 generates a new structure by adding a partial structure accompanying the basic structure of the extracted chemical structure to the input structure. Further, the generation unit 13 generates a new structure by deleting the partial structure associated with the basic structure of the input structure from the input structure.
- a partial structure is a part of a structure that constitutes a chemical substance, and is a structure that accompanies a basic structure.
- FIG. 7 is a diagram showing an example of the new structure 500 generated by the generation unit 13.
- the partial structure 400B attached to the lowermost part of the basic structure 400A of the extracted chemical structure 400 shown on the left of FIG. 6 is added to the corresponding portion of the input structure 300 shown in FIG. be.
- the structure corresponding to the input structure is shown by hatching, and the partial structure added to the input structure is shown by a broken line.
- the partial structure 400B attached to the lowermost part of the basic structure 400A of the extracted chemical structure 400 shown on the right of FIG. 6 is added to the corresponding portion of the input structure 300 shown in FIG. be.
- the structure corresponding to the input structure is shown by hatching, and the partial structure added to the input structure is shown by a broken line.
- the new structure 500 shown on the right side of FIG. 7 is obtained by deleting the partial structure 300B attached to the basic structure 300A of the input structure 300 shown in FIG. 5 from the input structure 300.
- the structure corresponding to the input structure is shown by hatching, and the partial structure deleted from the input structure is shown by a broken line.
- the generation unit 13 generates a new structure so that the new structure is different from the structure of a known chemical substance recorded in the chemical substance database 120.
- the generation unit 13 supplies the generated new structure to the first derivation unit 14 and the display processing unit 16.
- the first derivation unit 14 derives an index value related to the performance of the new structure generated by the generation unit 13.
- the index value derived by the first derivation unit 14 includes a value related to the performance set as a variable in the evaluation function received by the reception unit 11. For example, when the boiling point and the partition coefficient are set as variables of the evaluation function, the first derivation unit 14 derives at least the boiling point and the partition coefficient for the new structure.
- the first derivation unit 14 may derive an index value by using a known estimation method such as QSAR (Quantitative Structure-Activity Relationship).
- QSAR is a method of estimating the physical properties of a chemical substance based on its chemical structure using a mathematical model.
- the first derivation unit 14 derives an index value for each of the plurality of new structures.
- the first out-licensing unit 14 supplies the derived index value to the second out-licensing unit 15 and the display processing unit 16.
- the second derivation unit 15 derives the evaluation value for the new structure by substituting the index value derived by the first derivation unit 14 into the variable of the evaluation function.
- This evaluation value is a numerical value that evaluates the specific performance of the new structure. The higher the evaluation value derived by the second out-licensing unit 15, the closer the performance of the new structure is to the target.
- the second derivation unit 15 derives an evaluation value for each of the plurality of new structures.
- the second derivation unit 15 supplies the derived evaluation value to the display processing unit 16.
- the display processing unit 16 performs a process of displaying the new structure generated by the generation unit 13 on the display unit 104 according to the evaluation value derived by the second derivation unit 15.
- FIG. 8 is a diagram showing an example of a display form of the new structure 500 displayed on the display screen 104A of the display unit 104.
- the display processing unit 16 performs a process of displaying the difference between the new structure 500 and the input structure in a recognizable manner. For example, of the new structure 500, the partial structure added to the input structure may be displayed in a color different from that of the input structure. Further, the partial structure deleted from the input structure may be displayed in a blinking manner.
- the display processing unit 16 When a plurality of new structures are generated, the display processing unit 16 ranks the plurality of new structures based on the evaluation value, and displays the plurality of new structures 500 in a manner in which the ranking result can be recognized. I do. For example, as illustrated in FIG. 8, a process of displaying a plurality of new structures 500 in order from the left to the right of the display screen 104A in descending order of evaluation value is performed. A plurality of new structures may be displayed side by side in order from the top to the bottom of the display screen 104A in descending order of evaluation value. Further, the display processing unit 16 performs a process of displaying the index value and the evaluation value derived for the new structure 500 together with the new structure 500. As for the index value, only those related to the performance set as variables in the evaluation function (that is, those contributing to the evaluation value) may be selectively displayed.
- the display processing unit 16 may perform a process of explicitly displaying how the index value related to the specific performance of the new structure has changed with respect to the input structure. ..
- FIG. 9 illustrates a display mode in which both the index value in the input structure and the index value in the new structure are displayed. In this case, the first derivation unit 14 derives the index value not only for the new structure but also for the input structure. Further, when a plurality of new structures are generated, the display processing unit 16 may perform a process of displaying only the new structures whose evaluation value is equal to or greater than the threshold value among the plurality of new structures.
- FIG. 10 is a flowchart showing an example of the flow of display processing executed by the CPU 101 executing the information processing program 110.
- the reception unit 11 receives structural data indicating an input structure input by the user by operating the input unit 105.
- the reception unit 11 receives the evaluation function input by the user by operating the input unit 105.
- step S3 the search unit 12 searches for and extracts from the chemical substance database 120 a known chemical structure that has the same basic structure as the input structure received in step S1.
- step S4 the generation unit 13 generates a new structure obtained by modifying the input structure received in step S1 based on the structure of the known chemical substance extracted in step S3 (that is, the extracted chemical structure).
- the generation unit 13 generates a new structure, for example, by adding a partial structure associated with the basic structure of the extracted known chemical substance to the input structure. Further, the generation unit 13 generates a new structure by, for example, deleting a partial structure associated with the basic structure of the input structure from the input structure.
- step S5 the first derivation unit 14 derives an index value related to a specific performance for the new structure generated in step S4.
- the index values derived in this step include those related to the performance set as variables in the evaluation function.
- step S6 the second derivation unit 15 derives an evaluation value for the new structure based on the index value derived in step S5 and the evaluation function received in step S2.
- step S7 the display processing unit 16 performs a process of displaying the new structure generated in step S4 on the display unit 104 according to the evaluation value derived in step S6. For example, when a plurality of new structures are generated, the display processing unit 16 ranks the plurality of new structures based on the evaluation value, and displays the plurality of new structures in a manner in which the ranking result can be recognized. Perform processing.
- the information processing apparatus 10 As described above, the information processing apparatus 10 according to the embodiment of the disclosed technique generates a new structure in which the input structure is modified based on the structure of a known chemical substance having the same basic structure as the input structure, and creates a new structure. The process of displaying a new structure is performed according to the evaluation value derived for. According to the information processing apparatus 10, since the new structure is presented to the user in a display mode based on the evaluation value, it is possible to support the structural design of the chemical substance exhibiting the desired performance.
- a new structure is generated based on a known chemical structure that has a common basic structure with the input structure, it is possible to generate a new structure with high feasibility compared to the case where a new structure is randomly generated. It will be possible. Further, by displaying the difference between the new structure and the input structure in a recognizable manner, it becomes easy to grasp the partial structure added or deleted from the input structure. Further, by displaying the plurality of new structures in a manner in which the ranking result according to the evaluation value can be recognized, it becomes easy to grasp the one having the most preferable performance from the plurality of new structures. Further, as shown in FIG.
- the generation unit 13 may generate a new structure by modifying the extraction chemical structure.
- a new structure may be generated by changing the connection position of the partial structure 400B accompanying the basic structure 400A of the extraction chemical structure 400.
- a new structure may be generated by adding a partial structure 400B of another extraction chemical structure 400 to the basic structure 400A of the extraction chemical structure 400.
- a new structure may be generated by substituting the partial structure 400B of the extraction chemical structure 400 with the partial structure 400B of another extraction chemical structure 400.
- a new structure may be generated by deleting the partial structure 400B of the extracted chemical structure 400.
- a new structure may be generated by a combination of addition, replacement, and deletion of the above-mentioned partial structures.
- FIG. 11 is a functional block diagram showing an example of the functional configuration of the information processing apparatus 10 according to the second embodiment of the disclosed technique.
- the information processing apparatus 10 according to the second embodiment includes a partial structure database 130.
- the partial structure database 130 is stored in the storage unit 103.
- FIG. 12 is a diagram showing an example of the partial structure database 130.
- the substructure database 130 records the substructure data representing the substructure for each of the plurality of known substructures.
- the structure of a functional group such as a carboxy group, an aldehyde group, or a hydroxyl group is recorded as a partial structure.
- the structural data of the substructure is expressed in graph format.
- Each of the structural data of the substructure is associated with at least one index value representing the performance of the substructure. Examples of index values include the presence or absence of carcinogenicity, the presence or absence of toxicity, and the degree of solubility in water.
- the index value may be, for example, an actually measured value or a nominal value obtained by a past experiment.
- the generation unit 13 generates a new structure in which the input structure is modified based on the extraction chemical structure exemplified in FIG. For example, the generation unit 13 generates a new structure by adding a partial structure accompanying the basic structure of the extracted chemical structure to the input structure. Further, the generation unit 13 generates a new structure by deleting the partial structure associated with the basic structure of the input structure from the input structure.
- the generation unit 13 determines the partial structure to be added to the input structure and the partial structure to be deleted from the input structure by referring to the partial structure database 130.
- the generation unit 13 finds the same partial structure as the partial structure recorded in the partial structure database 130 in the extracted chemical structure exemplified in FIG. 6, the performance of the partial structure satisfies a predetermined condition. Judge whether or not. This determination is made based on the index value recorded corresponding to the substructure in the substructure database 130.
- the conditions are set in advance by the user. The conditions include, for example, that the toxicity level of the partial structure is below the threshold value.
- the generation unit 13 determines that the performance of the substructure satisfies the conditions, the generation unit 13 targets the substructure to be added to the input structure. On the other hand, when the generation unit 13 determines that the performance of the partial structure does not satisfy the condition, the generation unit 13 excludes the partial structure from the target to be added to the input structure. As a result, it is possible to suppress the addition of a partial structure having unfavorable performance to the input structure.
- the generation unit 13 finds the same substructure as the substructure recorded in the substructure database 130 in the input structure exemplified in FIG. 5, the performance of the substructure is set to a predetermined condition. Determine if it meets or not. This determination is made based on the index value recorded corresponding to the substructure in the substructure database 130.
- the conditions are set in advance by the user. The conditions include, for example, that the specific performance of the substructure meets the requirements.
- the generation unit 13 targets the substructure to be deleted from the input structure.
- the generation unit 13 determines that the performance of the partial structure satisfies the condition, the generation unit 13 excludes the partial structure from the target to be deleted from the input structure. As a result, it is possible to prevent the partial structure having preferable performance from being deleted from the input structure.
- a processing unit that executes various processes such as a reception unit 11, a search unit 12, a generation unit 13, a first derivation unit 14, a second derivation unit 15, and a display processing unit 16
- various processors shown below can be used.
- the various processors include CPUs, which are general-purpose processors that execute software (programs) and function as various processing units, as well as circuits after manufacturing FPGAs (Field Programmable Gate Arrays) and the like.
- Dedicated electricity which is a processor with a circuit configuration specially designed to execute specific processing such as programmable logic device (PLD), ASIC (Application Specific Integrated Circuit), which is a processor whose configuration can be changed. Circuits etc. are included.
- One processing unit may be composed of one of these various processors, or a combination of two or more processors of the same type or different types (for example, a combination of a plurality of FPGAs or a combination of a CPU and an FPGA). It may be composed of a combination). Further, a plurality of processing units may be configured by one processor.
- one processor is configured by a combination of one or more CPUs and software, as represented by a computer such as a client and a server.
- the processor functions as a plurality of processing units.
- SoC System On Chip
- the various processing units are configured by using one or more of the above-mentioned various processors as a hardware-like structure.
- an electric circuit in which circuit elements such as semiconductor elements are combined can be used.
- the information processing program 110 is stored (installed) in the storage unit 103 in advance, but the present invention is not limited to this.
- the information processing program 110 is provided in a form recorded on a recording medium such as a CD-ROM (Compact Disc Read Only Memory), a DVD-ROM (Digital Versatile Disc Read Only Memory), and a USB (Universal Serial Bus) memory. May be good. Further, the information processing program 110 may be downloaded from an external device via a network.
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Abstract
Description
図11は、開示の技術の第2の実施形態に係る情報処理装置10の機能的な構成の一例を示す機能ブロック図である。第2の実施形態に係る情報処理装置10は、部分構造データベース130を備えている。部分構造データベース130は、記憶部103に記憶されている。
Claims (9)
- 少なくとも1つのプロセッサを備えた情報処理装置であって、
前記プロセッサは、
化学物質の構造を示す構造データ及び化学物質の特定の性能を評価するための評価関数の入力を受け付け、
複数の既知の化学物質の各々について当該化学物質の構造を示す構造データを記録したデータベースから、入力された前記構造データによって示される入力構造と基本構造が共通する既知の化学物質を抽出し、
抽出した既知の化学物質の構造に基づいて前記入力構造を改変した新規構造又は抽出した既知の化学物質の構造を改変した新規構造を生成し、
生成した前記新規構造について、前記特定の性能に関する指標値を導出し、
導出した前記指標値及び前記評価関数に基づいて、前記新規構造の評価値を導出し、
前記評価値に応じて前記新規構造を表示する
処理を行う情報処理装置。 - 前記プロセッサは、抽出した前記既知の化学物質の基本構造に付随する部分構造を前記入力構造に付加することにより前記新規構造を生成する
処理を行う請求項1に記載の情報処理装置。 - 前記プロセッサは、前記入力構造の基本構造に付随する部分構造を前記入力構造から削除することにより前記新規構造を生成する
処理を行う請求項2に記載の情報処理装置。 - 前記プロセッサは、前記新規構造の、前記入力構造との差分を認識可能な態様で表示する
処理を行う請求項1から請求項3のいずれか1項に記載の情報処理装置。 - 前記プロセッサは、
複数の前記新規構造について前記評価値に基づいて順位付けを行い、
前記順位付けの結果を認識可能な態様で複数の前記新規構造を表示する
処理を行う請求項1から請求項4のいずれか1項に記載の情報処理装置。 - 前記プロセッサは、
前記入力構造について、前記特定の性能に関する指標値を導出し、
前記入力構造及び前記新規構造のそれぞれについて導出した指標値を表示する
処理を行う請求項1から請求項5のいずれか1項に記載の情報処理装置。 - 前記プロセッサは、生成した複数の前記新規構造のうち前記評価値が閾値以上の新規構造のみを表示する処理を行う
請求項1から請求項6のいずれか1項に記載の情報処理装置。 - 化学物質の構造を示す構造データ及び化学物質の特定の性能を評価するための評価関数の入力を受け付け、
複数の既知の化学物質の各々について当該化学物質の構造を示す構造データを記録したデータベースから、入力された前記構造データによって示される入力構造と基本構造が共通する既知の化学物質を抽出し、
抽出した既知の化学物質の構造に基づいて前記入力構造を改変した新規構造又は抽出した既知の化学物質の構造を改変した新規構造を生成し、
生成した前記新規構造について、前記特定の性能に関する指標値を導出し、
導出した前記指標値及び前記評価関数に基づいて、前記新規構造の評価値を導出し、
前記評価値に応じて前記新規構造を表示する
処理を、情報処理装置が備えるプロセッサが実行する情報処理方法。 - 化学物質の構造を示す構造データ及び化学物質の特定の性能を評価するための評価関数の入力を受け付け、
複数の既知の化学物質の各々について当該化学物質の構造を示す構造データを記録したデータベースから、入力された前記構造データによって示される入力構造と基本構造が共通する既知の化学物質を抽出し、
抽出した既知の化学物質の構造に基づいて前記入力構造を改変した新規構造又は抽出した既知の化学物質の構造を改変した新規構造を生成し、
生成した前記新規構造について、前記特定の性能に関する指標値を導出し、
導出した前記指標値及び前記評価関数に基づいて、前記新規構造の評価値を導出し、
前記評価値に応じて前記新規構造を表示する
処理を、情報処理装置が備えるプロセッサに実行させるための情報処理プログラム。
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Citations (9)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2001058962A (ja) | 1999-08-20 | 2001-03-06 | Mitsubishi Chemicals Corp | 分子構造開発支援システム及び分子構造開発支援方法、並びに、分子構造抽出装置,分子構造抽出方法及び分子構造抽出プログラムを格納したコンピュータ読取可能な記録媒体 |
JP2006323833A (ja) | 2005-04-19 | 2006-11-30 | Zoegene Corp | 生理活性化合物の設計方法及び設計装置、並びに生理活性化合物の設計プログラム |
JP2007277188A (ja) * | 2006-04-10 | 2007-10-25 | Hitachi Ltd | 化合物検索支援システム |
JP2013101510A (ja) * | 2011-11-08 | 2013-05-23 | Fujitsu Ltd | 情報提供装置、情報提供プログラムおよび情報提供方法 |
US20190114390A1 (en) * | 2017-10-13 | 2019-04-18 | BioAge Labs, Inc. | Drug repurposing based on deep embeddings of gene expression profiles |
US20190286791A1 (en) * | 2018-03-15 | 2019-09-19 | International Business Machines Corporation | Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis |
WO2020054841A1 (ja) * | 2018-09-14 | 2020-03-19 | 富士フイルム株式会社 | 化合物探索方法、化合物探索プログラム、記録媒体、及び化合物探索装置 |
WO2020166486A1 (ja) * | 2019-02-12 | 2020-08-20 | Jsr株式会社 | データ処理方法、データ処理装置及びデータ処理システム |
JP2021001611A (ja) | 2019-06-19 | 2021-01-07 | 有限会社アールストーン | 配管支持具 |
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2021
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-
2023
- 2023-06-23 US US18/340,039 patent/US20230335230A1/en active Pending
Patent Citations (9)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP2001058962A (ja) | 1999-08-20 | 2001-03-06 | Mitsubishi Chemicals Corp | 分子構造開発支援システム及び分子構造開発支援方法、並びに、分子構造抽出装置,分子構造抽出方法及び分子構造抽出プログラムを格納したコンピュータ読取可能な記録媒体 |
JP2006323833A (ja) | 2005-04-19 | 2006-11-30 | Zoegene Corp | 生理活性化合物の設計方法及び設計装置、並びに生理活性化合物の設計プログラム |
JP2007277188A (ja) * | 2006-04-10 | 2007-10-25 | Hitachi Ltd | 化合物検索支援システム |
JP2013101510A (ja) * | 2011-11-08 | 2013-05-23 | Fujitsu Ltd | 情報提供装置、情報提供プログラムおよび情報提供方法 |
US20190114390A1 (en) * | 2017-10-13 | 2019-04-18 | BioAge Labs, Inc. | Drug repurposing based on deep embeddings of gene expression profiles |
US20190286791A1 (en) * | 2018-03-15 | 2019-09-19 | International Business Machines Corporation | Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis |
WO2020054841A1 (ja) * | 2018-09-14 | 2020-03-19 | 富士フイルム株式会社 | 化合物探索方法、化合物探索プログラム、記録媒体、及び化合物探索装置 |
WO2020166486A1 (ja) * | 2019-02-12 | 2020-08-20 | Jsr株式会社 | データ処理方法、データ処理装置及びデータ処理システム |
JP2021001611A (ja) | 2019-06-19 | 2021-01-07 | 有限会社アールストーン | 配管支持具 |
Cited By (1)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
JP7388578B1 (ja) | 2023-01-16 | 2023-11-29 | 住友ベークライト株式会社 | 化学構造提案方法、プログラム、および化学構造提案装置 |
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