Structure information processing device, method for operating structure information processing device, user terminal device, and server device

Abstract

One embodiment of the present invention provides a structure information processing device capable of easily grasping a division result of structure information, a method for operating the structure information processing device, a user terminal device, and a server device. A structure information processing device according to one embodiment of the present invention is a structure information processing device for a compound, the structure information processing device comprising a processor and a non-transitory and tangible memory, wherein the processor: refers to the memory to acquire structure information of the compound; divides the structure information into a plurality of partial regions on the basis of designated division conditions; causes a display device to display the divided structure information; and, in the display, identifies and displays at least some of the plurality of partial regions in accordance with the result of the division.

Description

Structural information processing device, operating method of structural information processing device, user terminal device, and server device

[0001] The present invention relates to a compound structure information processing device, a method for operating the structure information processing device, a user terminal device, and a server device, and in particular to a technique for displaying the results of processing structure information.

[0002] In recent years, several methods have been investigated for converting the skeleton of a compound into another compound or for creating a three-dimensional structure of a compound. For example, Patent Document 1 describes a molecular structure reconstruction method. In this reconstruction method, structural data of a reference molecule is decomposed to obtain a data set of molecular fragments corresponding to the reference molecule. Furthermore, for example, Patent Document 2 describes a technique for creating a three-dimensional structure of a compound with similar feature quantities.

[0003] JP 2024-500246 A International Publication No. 2020 / 213417

[0004] When converting the skeleton of a compound or creating a three-dimensional structure, it is necessary to specify the part of the original compound structure to be converted and the part to be evaluated for physical properties, etc., and a UI (User Interface) suitable for such processing is required. In such processing, when attempting to specify a specific part of the compound structure (when attempting to make the specific part the target of skeleton conversion or physical property evaluation), compounds often contain multiple elements of the same type and may have multiple similar substructures, making it difficult to clearly express the results of the specification, which has been an issue.

[0005] However, the conventional techniques such as those disclosed in Patent Documents 1 and 2 do not sufficiently take such problems into consideration.

[0006] The present invention has been made in consideration of the above circumstances, and aims to provide a structural information processing device, an operating method for a structural information processing device, a user terminal device, and a server device that allow the results of dividing structural information to be easily understood.

[0007] In order to achieve the above-mentioned object, a structural information processing device according to a first aspect of the present invention is a structural information processing device for compounds, comprising a processor and a non-transitory and tangible memory, wherein the processor refers to the memory to acquire structural information of the compound, divides the structural information into a plurality of partial regions based on specified division conditions, displays the divided structural information on a display device, and distinguishes at least some of the plurality of partial regions on the display according to the division results.

[0008] According to the first aspect, structural information of a compound is divided into a plurality of partial regions, and the divided structural information is displayed on a display device. In the display, at least some of the plurality of partial regions are distinguishably displayed according to the results of the division, so that the user can easily understand the results of the division of the structural information.

[0009] In the first aspect, the division information of the structural information may be specified in response to a user operation, or may be specified automatically without a user operation. Note that the structural information processing device according to the first aspect may be housed in a single housing, or may be housed in multiple housings that are connected via a network or the cloud.

[0010] In the structural information processing device according to the second aspect, the processor receives a plurality of designations of division conditions via an input device, performs division according to each of the division conditions, and displays the division results for each of the division conditions. According to the second aspect, the user can easily understand the correspondence between the division conditions and the division results.

[0011] In a structural information processing device according to a third aspect, in the first or second aspect, the processor performs division using any one of a first division method that performs division so that the structural information includes a specified number of partial regions, a second division method that performs division so that the number of atoms present in each partial region is equal to or less than a specified number, and a third division method that performs division until the number of atoms that do not belong to any of the multiple partial regions among the atoms that constitute the compound is equal to or less than a specified number. The third aspect specifies a specific aspect of the division method. The division method may be specified in response to a user operation, or may be specified automatically by the processor without a user operation.

[0012] In a fourth aspect of the structural information processing apparatus, in any one of the first to third aspects, the processor displays indices identifying atoms or atomic groups constituting the compound together with the structural information on a display device, accepts index designation via an input device, and performs division so that atoms or atomic groups assigned with the designated indexes are included in the same partial region. According to the fourth aspect, a user can easily designate partial regions by designating the indexes via the display device and input device. The indexes may be letters, numbers, symbols, or a combination thereof.

[0013] In a structural information processing device according to a fifth aspect, in any one of the first to fourth aspects, the processor accepts a user operation to select a portion of the structural information via an input device, and divides the structural information so that atoms or atomic groups included in the selected portion of the structural information are included in the same partial region. According to the fifth aspect, the user can specify a desired portion and perform division.

[0014] A structural information processing device according to a sixth aspect is any one of the first to fifth aspects, in which the processor divides a plurality of spatially separated regions into a single partial region. The sixth aspect takes into consideration that it may be appropriate to treat a plurality of spatially separated regions as a single partial region.

[0015] A structural information processing apparatus according to a seventh aspect is any one of the first to sixth aspects, in which the processor divides a compound by setting both sides of a specified bond in the compound as separate partial regions. The division point (the bond point that sets both sides as separate partial regions) may be determined in response to a user operation, or may be determined automatically by the processor without a user operation.

[0016] The structural information processing apparatus according to an eighth aspect is the seventh aspect, in which the processor designates bonds in the compound in order of weakest bond strength, and performs division by repeatedly designating both sides of the designated bond as different partial regions. The eighth aspect defines a specific aspect of division taking bonds into consideration.

[0017] A structural information processing device according to a ninth aspect is any one of the first to eighth aspects, wherein the processor displays the structural information in at least one of the following display modes: a first display mode in which the structures of multiple partial regions are displayed in different colors; a second display mode in which the structural information is displayed in different colors overlaid on the multiple partial regions; a third display mode in which the structural information is displayed in different letters, numbers, or symbols on the partial regions; and a fourth display mode in which each partial region is surrounded by a frame. The ninth aspect specifies specific modes of display, allowing the user to easily understand the results of the segmentation. The mode of display to be used may be determined in response to a user operation or automatically without a user operation.

[0018] In a structural information processing device according to a tenth aspect, in any one of the first to ninth aspects, the processor receives, via the input device, an on / off setting for each of a plurality of partial regions, and performs identifiable display for the partial regions for which the setting is on. According to the tenth aspect, the user can identifiable display only the partial regions he or she desires, thereby making it easier to understand the results of the division.

[0019] According to an eleventh aspect, in the structural information processing device of any one of the first to tenth aspects, the processor displays the divided structural information in three dimensions in a distinguishable manner. According to the eleventh aspect, the user can easily grasp the divided structural information.

[0020] A structural information processing device according to a twelfth aspect is any one of the first to eleventh aspects, in which the processor accepts a user's editing operation on the division results via an input device and edits the division results in accordance with the editing operation. According to the twelfth aspect, the user can correct inappropriate results. Note that "editing" may be, for example, deleting or merging regions, but is not limited to these examples.

[0021] In a thirteenth aspect of the present invention, the structural information processing device is any one of the first to twelfth aspects, and the processor receives an input of a structural formula of a compound as structural information via an input device, and converts the structural formula into three-dimensional form in response to an instruction for three-dimensionalization, and displays the three-dimensional form together with the structural formula on a display device. According to the thirteenth aspect, the structural formula (two-dimensional information) can be compared with the result of the three-dimensionalization.

[0022] A structural information processing device according to a fourteenth aspect is any one of the first to thirteenth aspects, in which the processor acquires features for one or more of the plurality of partial regions and outputs the acquired features to an output device. According to the fourteenth aspect, the characteristics of a compound can be grasped for a desired partial region. The "feature" may be, for example, molecular weight, charge, binding strength to a specified compound, activity, hydrophilicity, lipophilicity, toxicity, etc., and may be specified in response to a user's operation or automatically specified by the processor without a user's operation. The feature may be calculated by the processor, or an externally calculated feature may be acquired by the processor. Either case is considered to be included in the "acquisition" in the fourteenth aspect.

[0023] A structural information processing device according to a fifteenth aspect is any one of the first to fourteenth aspects, in which a processor acquires the results of structural modification for one or more partial regions among a plurality of partial regions and outputs the structural information obtained by the structural modification to an output device. According to the fifteenth aspect, structural modification can be performed by specifying a desired partial region. The partial region to be structurally modified may be specified in response to a user operation, or the processor may automatically specify the partial region without relying on a user operation. The method of structural modification is not particularly limited, and can be, for example, addition, deletion, or substitution of atoms, molecules, ions, etc. Furthermore, methods of structural modification that can be used include methods of modifying the structure to achieve a target value of a feature amount or methods of modifying the structure to increase structural diversity. Furthermore, the structural modification may be performed by the processor, or the processor may acquire the results of structural modification performed externally. Either case is considered to be included in the "acquisition" in the fifteenth aspect.

[0024] In order to achieve the above-mentioned object, a method for operating a structural information processing device according to a sixteenth aspect of the present invention is a method for operating a structural information processing device for compounds, which includes a processor and a non-transitory and tangible memory, in which the processor refers to the memory to acquire structural information of the compound, divides the structural information into a plurality of partial regions based on specified division conditions, displays the divided structural information on a display device, and distinguishes at least some of the plurality of partial regions on the display according to the results of the division.

[0025] According to the sixteenth aspect, similar to the first aspect, the user can easily grasp the results of dividing the structural information. The structural information processing method according to the sixteenth aspect may have the same configuration as the second to fifteenth aspects. A program for causing a computer to execute the structural information processing method according to these aspects, and a non-transitory tangible recording medium (e.g., various magneto-optical recording devices or semiconductor memories) on which computer-readable code of such a program is recorded, can also be cited as aspects of the present invention. The above-mentioned "non-transitory tangible recording medium" does not include a non-tangible recording medium such as a carrier wave signal or a propagation signal itself.

[0026] In order to achieve the above-mentioned object, a user terminal device according to a seventeenth aspect of the present invention is a user terminal device including a processor and a non-transitory and tangible memory, wherein the processor refers to the memory and accepts input of structural information of a compound via an input device, transmits the accepted structural information to a server device via a communication line, receives results of dividing the structural information into a plurality of partial regions from the server device via the communication line, displays the divided structural information on a display device, and distinguishes at least some of the plurality of partial regions in accordance with the division results. According to the seventeenth aspect, as in the first and sixteenth aspects, a user can easily grasp the division results of the structural information.

[0027] In the user terminal device according to the eighteenth aspect, the processor receives an instruction to erase the structural information and the division results via the input device, and transmits an instruction to the server device requesting erasure of the structural information and the division results in response to the instruction. According to the eighteenth aspect, information security can be improved. Note that the present invention also includes an operating method of the user terminal device according to the seventeenth and eighteenth aspects, a program for causing a computer to execute the operating method, and a non-transitory, tangible recording medium on which computer-readable code for the program is recorded.

[0028] In order to achieve the above-mentioned object, a server device according to a nineteenth aspect of the present invention is a server device comprising a processor and a non-transitory and tangible memory, wherein the processor refers to the memory to receive structural information of a compound from a user terminal device via a communication line, divides the received structural information into a plurality of partial regions, transmits the divided structural information to the user terminal device via the communication line and displays it on a display device, and in the display, displays at least some of the plurality of partial regions in an identifiable manner according to the results of the division.

[0029] According to the 19th aspect, the user can easily grasp the results of dividing the structural information, as in the first, sixteenth, and seventeenth aspects. Note that the present invention can also include an operating method of the server device according to the 19th aspect, a program for causing the server device to execute the operating method, and a non-transitory tangible recording medium on which computer-readable code of the program is recorded.

[0030] Furthermore, a structural information processing system including the user terminal device and server device of the above-described aspects can also be cited as an aspect of the present invention.

[0031] As described above, the structural information processing device, the operating method for the structural information processing device, the user terminal device, and the server device of the present invention allow the user to easily grasp the results of dividing the structural information.

[0032] FIG. 1 is a diagram showing the configuration of a structural information processing apparatus according to a first embodiment. FIG. 2 is a diagram showing main functions of a processor. FIG. 3 is a diagram showing an example of information recorded in a recording device. FIG. 4 is a flowchart showing the procedure for structural information processing according to the first embodiment. FIG. 5 is a diagram showing an example of a method for identifying and displaying the division results of structural information. FIG. 6 is a diagram showing another example of a method for identifying and displaying the division results of structural information. FIG. 7 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. FIG. 8 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. FIG. 9 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. FIG. 10 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. FIG. 11 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. FIG. 12 is a diagram showing an example of a screen of the structural information processing apparatus. FIG. 13 is a diagram showing a comparison of the division results and the identifying and display results of a plurality of patterns. FIG. 14 is a diagram showing an example of a screen display of a division condition specification and the results. FIG. 15 is a diagram showing another example of a screen display of a division condition specification and the results. Fig. 16 is a diagram showing yet another example of the designation of splitting conditions and the resulting screen display. Fig. 17 is a diagram showing yet another example of the designation of splitting conditions and the resulting screen display. Fig. 18 is a diagram showing yet another example of the designation of splitting conditions and the resulting screen display. Fig. 19 is a diagram showing the configuration of a structural information splitting system according to the second embodiment. Fig. 20 is a diagram showing the configuration of a server device. Fig. 21 is a flowchart (1 / 2) showing the processing procedure in the structural information splitting system. Fig. 22 is a flowchart (2 / 2) showing the processing procedure in the structural information splitting system.

[0033] DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS A detailed description will be given of embodiments of a structure information processing device, an operating method for the structure information processing device, a user terminal device, and a server device according to the present invention, with reference to the accompanying drawings as necessary.

[0034] [First Embodiment] [Configuration of a Structural Information Processing Apparatus] FIG. 1 is a diagram showing the configuration of a structural information processing apparatus 10 (structural information processing apparatus) according to a first embodiment. As shown in FIG. 1, the structural information processing apparatus 10 includes a processor 100, a ROM 120 (ROM: Read Only Memory, non-transitory and tangible memory), a RAM 130 (RAM: Random Access Memory), an operation unit 140, a speaker 150 (output device), a display 160 (output device, display device), an input / output interface 170, and a recording device 180. These components are connected via a bus 190. The structural information processing apparatus 10 can communicate with various external devices via the input / output interface 170, and, if necessary, via a network. These components may be housed in a single housing or multiple housings. Furthermore, the multiple housings may be installed in separate locations (e.g., rooms, buildings, etc.).

[0035] [Processor Configuration] Figure 2 is a diagram showing the main functions of the processor 100 (processor). As shown in the figure, the processor 100 includes a structural information acquisition unit 104, a structural information division unit 106, an input / output control unit 108, a feature calculation unit 110, and a structural modification unit 112. The details of processing using these functions will be described later. Note that Figure 2 shows an example of the functional configuration of the processor 100, and necessary functions may be added or unnecessary functions may be deleted. For example, if feature calculation and structural modification are performed on an external server or the like and the results are obtained, the feature calculation unit 110 and the structural modification unit 112 may be omitted.

[0036] The processor 100 can be configured using one or more pieces of hardware, and the type of hardware is not limited. For example, the processor 100 can be configured with hardware such as a programmable logic device such as a CPU (Central Processing Unit), an MPU (Micro Processing Unit), or an FPGA (Field Programmable Gate Array), a dedicated circuit for executing specific processes such as an ASIC (Application Specific Integrated Circuit), a GPU (Graphic Processing Unit), or an NPU (Neural Processing Unit). The processor 100 also includes various units or means for executing various processes in this embodiment. The hardware may also be a combination of different types of hardware. When multiple pieces of hardware are configured to execute one or more processes of a certain processor, the multiple pieces of hardware may exist in physically separate devices or in the same device. In any of the embodiments, the order of each process performed by the processor is not particularly limited and may be changed as appropriate. The hardware is configured, for example, with an electrical circuit combining circuit elements such as semiconductor devices.

[0037] Furthermore, in this embodiment, the processor 100 may be implemented by hardware, software, firmware, microcode, or a combination thereof. Software, firmware, and microcode may be configured by a program. A program may also be, for example, a group of program modules, each function of which may be implemented by a processor configured to execute the respective function. The program may be program code or multiple code segments stored in one or more non-transitory, tangible computer-readable media (e.g., storage media or other storage, such as the ROM 120 or the recording device 180 (the same applies hereinafter)). The program may be stored in multiple non-transitory, tangible computer-readable media that are physically separate from each other. The program code or code segment may represent a procedure, a function, a subprogram, a routine, a subroutine, a module, a software package, a class, or any combination of instructions, data structures, or program statements. The program code or code segment may be connected to another code segment or a hardware circuit by sending or receiving information, data, arguments, parameters, or memory contents.

[0038] In this embodiment, the "non-transitory tangible computer-readable medium" does not include a non-tangible recording medium such as a carrier wave signal or a propagating signal itself. The processor 100 can use the RAM 130 as a temporary storage area or a working area when processing using a program.

[0039] The functions of the processor 100 described above may be realized by various types of AI (Artificial Intelligence). Such AI may be, for example, AI that calculates features or AI that modifies structural information. These AIs may also be realized by hardware, software, firmware, microcode, or a combination thereof, as described above.

[0040] [Configuration of Operation Unit and Display] The operation unit 140 is composed of devices such as a keyboard, mouse, buttons, and switches (not shown). A user can issue instructions to the structural information processing apparatus 10 via these devices, and the processor 100 accepts the instructions and performs processing according to the accepted instructions. The display 160 may be composed of a touch panel device so that the user can issue instructions via the touch panel. The display 160 is composed of such a touch panel device or a device such as a liquid crystal display device, and can display structural information about compounds, their division results, division conditions, feature quantities, structural modification results, etc. The display 160 can also display information recorded in the recording device 180. In addition to or instead of the display 160, another display (display device) may be connected via the input / output interface 170 and used to display various information.

[0041] [Configuration of Input / Output Interface] The input / output interface 170 is composed of terminals and slots for connecting external devices such as a display, printer, and recording medium, and communication interfaces such as Wi-Fi (registered trademark) and Bluetooth (registered trademark). The structural information processing device 10 can acquire data such as structural information from external devices (server devices, recording devices, databases, etc.) via the input / output interface 170. The external devices may be connected to the structural information processing device 10 via a wired or wireless connection. Furthermore, the external devices may be connected via the Internet, the cloud, etc.

[0042] [Configuration of the recording device] The recording device 180 (recording device, output device) is composed of recording media (non-transitory, tangible computer-readable media) such as semiconductor memories such as hard disks and SSDs (Solid-State Drives), and various types of magneto-optical recording media, and their control units, and records or saves various types of information.

[0043] FIG. 3 is a diagram showing an example of information recorded in the recording device 180. Structural information 180A is structural information of a compound, and division conditions 180B are information indicating the conditions for dividing the structural information. Division result 180C is the division result of the structural information, and display conditions 180D are conditions for displaying the division result. Feature amount 180E is information indicating the feature amount for one or more partial regions out of the multiple partial regions constituting the structural information, and structural modification result 180F is information indicating the result of structural modification for one or more partial regions out of the multiple partial regions. It is preferable that these pieces of information are recorded in association with each other. Note that this information can be displayed on the display 160 in response to a user instruction or automatically without a user instruction.

[0044] [Procedure for Structural Information Processing] An example of a procedure for processing by the structural information processing apparatus 10 having the above-described configuration (method of operating the structural information processing apparatus) will be described below. Fig. 4 is a flowchart showing an example of the processing procedure.

[0045] [Acquisition of Structural Information] The structural information acquisition unit 104 (processor 100) acquires structural information of a compound (step S100). The format of the structural information is not particularly limited as long as it allows the structure of the compound to be identified, and may be in the format of SDF (Structure Data File), MOL (MDL Molfile), SMILES (Simplified Molecular Input Line Entry System), etc. Furthermore, the structural information acquisition unit 104 may acquire structural information 180A from the recording device 180, or may acquire structural information from an external device (server, database, recording medium).

[0046] [Setting of Division Conditions and Display Conditions] The structural information division unit 106 and the input / output control unit 108 (processor 100) set (specify) the division conditions (e.g., designation of one or more division methods) and display conditions (e.g., the manner of distinguishing and displaying the division results) for the structural information (step S110). The above-mentioned units of the processor 100 may set the division conditions 180B and display conditions 180D recorded in the recording device 180, or may set conditions input by user operation during processing. They may also set conditions acquired from an external device. Conditions may be added or changed during processing as needed, such as in response to user operation. The above-mentioned units of the processor 100 can accept designation of the division conditions and display conditions via an input device. This input device may be the operation unit 140, the recording device 180, an external device, or an external recording medium. The above-mentioned units of the processor 100 may set multiple patterns of division conditions and display conditions.

[0047] [Dividing Structural Information] The structural information dividing unit 106 (processor 100) divides the structural information into multiple partial regions based on the specified division conditions (step S120). If the structural information dividing unit 106 receives multiple division conditions, it can divide the structural information according to each of the division conditions. This division makes it possible to calculate features for desired partial regions, perform screening, or modify the structure.

[0048] [Examples of division methods] Examples of division methods will be described below. These division methods may be combined as appropriate. Note that examples of displaying the division results and specific examples of distinguishable displays (including examples of display screens) will be described separately.

[0049] [Example of Division Method (1)] The structural information division unit 106 (processor 100) can perform division using any of the following division methods: a first division method that divides the structural information so that it includes a specified number of partial regions; a second division method that divides the structural information so that the number of atoms present in each partial region is equal to or less than a specified number; and a third division method that divides the structural information so that the number of atoms present in each partial region is equal to or less than a specified number. A user can specify the number of partial regions, the maximum number of atoms present in each partial region, the number of unassigned atoms, etc. (examples of the above-mentioned "division conditions") via the operation unit 140 (input device) or the like, and the structural information division unit 106 and the input / output control unit 108 (processor 100) can perform division by accepting this specification.

[0050] [Example of Division Method (2)] In example (2), the structural information division unit 106 and the input / output control unit 108 (processor 100) display indices identifying atoms or atomic groups constituting the compound on the display 160 (display device) along with the structural information. A user can specify the indices of atoms or atomic groups to be included in each division region (subregion) via the operation unit 140 (mouse, etc.; input device). The structural information division unit 106 and the input / output control unit 108 accept the specification and perform division so that atoms or atomic groups assigned the specified indices are included in the same subregion. For example, letters, numbers, symbols, or a combination thereof can be used as indices. However, it is preferable to avoid indices that are identical or similar to element symbols. Note that, if an SDF-format file is input as structural information, the atomic numbers in the file may be specified as indices. Furthermore, by comparing the indices of atoms or atomic groups included in the structural information with the indices specified by the user for the subregions, duplicate or unassigned indexes may be detected, and the results or a warning based on the results may be output (e.g., displayed on the screen, output as audio from the speaker 150, etc.).

[0051] [Example of Division Method (3)] In example (3), the structural information division unit 106 (processor 100) receives a user operation to select a portion of the structural information via an input device, and performs division so that atoms or atomic groups included in the selected portion of the structural information are included in the same partial region. For example, the user uses the operation unit 140 (a mouse or the like; an example of an input device) to select a portion of the displayed structural information using a shape such as a circle, ellipse, rectangle, or amorphous shape, and the structural information division unit 106 receives the operation and performs division so that atoms or atomic groups included inside the shape are included in the same partial region.

[0052] [Example of Division Method (4)] In example (4), the structural information division unit 106 (processor 100) performs division by setting both sides of a specified bond in a compound as separate partial regions. In this case, the user may specify the desired division location, or the structural information division unit 106 may set the division location. The structural information division unit 106 can perform division by, for example, specifying bonds in the compound in order from the bond with the weakest binding strength, and repeating this process of setting both sides of the specified bond as separate partial regions. In this example (4), bond specification and division can be repeated until the conditions of the above-mentioned first to third division methods are met.

[0053] [Output of Segmentation Results] The structural information division unit 106 and the input / output control unit 108 (processor 100) output the structural information divided in step S120 (step S130). This "output" may be displayed on the display 160 (display device) or another display device, recorded in the recording device 180 (division result 180C), output to another external device, or the like. The structural information division unit 106 and the input / output control unit 108 distinguishably display at least some of the multiple partial regions according to the division results when displayed on the display 160 or another display device. This allows the user to easily understand the division results of the structural information.

[0054] [Method for Identifying and Displaying Partial Regions (Example 1)] Figure 5 is a diagram showing an example of a method (example of a display mode) for identifying and displaying the division results of structural information. In the example shown in part (a) of Figure 5, thick lines of different colors are superimposed on the structural information for each of the four partial regions (second display mode). Atoms with thick lines of the same color belong to the same partial region. Note that in Figure 5 and the following figures, different dot patterns of the thick lines superimposed on the structural information indicate that the actual display screen is colored differently. Also, in Figure 5 and the following figures, instead of thick lines filled with the same color, colored patterns (dot patterns, ruled line patterns, etc.) may be superimposed on the structural information for identification. Alternatively, instead of superimposing thick lines of different colors, the colors of the lines indicating bonds between atoms or atomic groups in the structural information may be changed to identify that the atoms or atomic groups belong to different partial regions (first display mode).

[0055] In FIG. 5 and the following figures, colors in parentheses such as (yellow) and (blue) indicate that the image is colored, and it is not necessary to display them in this way on the actual screen.

[0056] In the example shown in part (b) of FIG. 5, each partial region is surrounded by an elliptical frame 700 (fourth display mode). The frame is not limited to an elliptical shape and may be circular, polygonal, or irregular. The color, thickness, and line type of the frame may be different depending on the partial region. Note that the user may select a portion of the structural information by surrounding the portion with such a frame, and divide the structural information so that atoms or atomic groups included in the selected range are included in the same partial region. Note that the frame surrounding each partial region does not necessarily have to be a closed figure; as long as the partial region can be identified, the frame may be partially open.

[0057] In the example shown in part (c) of Figure 5, a graphic 702 indicating the bond specified at the division point is displayed in the structural formula to distinguish the subregions. Both sides of the bond belong to different subregions.

[0058] In the example shown in part (d) of Fig. 5, an index (here, a number) indicating a partial region is displayed on an atom or atomic group of the structural formula (third display mode). The index may be a different letter, number, symbol, or combination of these for each partial region.

[0059] 5 does not have to be displayed for all partial regions. It is sufficient to display the display for at least some of the partial regions. It is preferable that the partial regions to be displayed for identification can be selected by a user operation.

[0060] [Method for distinguishing and displaying partial regions (example 2)] Figure 6 is a diagram showing another example of a method for distinguishing and displaying the division results of structural information. In Figure 6, similar to the example shown in part (a) of Figure 5, thick lines of different colors are displayed for the partial regions superimposed on the structural information (second display mode). In addition, dotted lines 704 indicating the division points are displayed together with the structural information. Display of these dotted lines 704 may be omitted.

[0061] [Method for Identifying and Displaying Partial Regions (Example 3)] Fig. 7 is a diagram showing another example of a method for identifying and displaying the segmentation results of the structural information. In Fig. 7, thick lines of different colors (which may be the same as or different from those in Fig. 6) for the partial regions are displayed superimposed on the structural information (second display mode), as in the example shown in Fig. 6, and in addition, indexes (numbers in this case) indicating the partial regions are displayed (third display mode), as in the example shown in part (d) of Fig. 5.

[0062] [Method for Identifying and Displaying Partial Regions (Example 4)] Fig. 8 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. In Fig. 8, similar to the examples shown in Figs. 6 and 7, thick lines of different colors (the color scheme may be the same as or different from Figs. 6 and 7) are displayed superimposed on the structural information for each partial region (second display mode), and indices (numbers in this case) that identify atoms or atomic groups in the structural formula are also displayed.

[0063] [Method for Identifying and Displaying Partial Regions (Example 5)] Fig. 9 is a diagram showing yet another example of a method for identifying and displaying the division results of structural information. In Fig. 9, as in the examples shown in Figs. 6 to 8, thick lines of different colors (the color scheme may be the same as or different from Figs. 6 to 8) are displayed superimposed on the structural information for each partial region (second display mode), and indices (numbers in this case) identifying atoms or atomic groups in the structural formula are displayed, and specific atoms (O, N) and atomic groups (OH) are colored (O is red, N and NH are blue) for identification.

[0064] [Method for distinguishing and displaying partial regions (Example 6)] Fig. 10 is a diagram showing yet another example of a method for distinguishing and displaying the segmentation results of structural information. In Fig. 9, for some partial regions, thick lines of different colors (which may be the same as or different from those in Figs. 6 to 9) are superimposed on the structural information, as in the examples shown in Figs. 6 to 9 (second display mode).

[0065] [Method for Identifying and Displaying Partial Regions (Example 7)] Figure 11 shows yet another example of a method for identifying and displaying the segmentation results of structural information. In the example of Figure 11, the structural information is displayed in three dimensions, and some partial regions are surrounded by frames with different line types (fourth display mode), along with an index (third display mode). All partial regions may be surrounded by frames. Alternatively, the partial regions may be identified by color display (second display mode) similar to the above example, or the atom or atomic group number may be displayed. Furthermore, the structural information may be colored in a color corresponding to the type of atom (element) (same as in Figure 18). The three-dimensional structural information shown in Figure 11 may be displayed together with or superimposed on the two-dimensional structural information shown in Figures 6 to 10. Furthermore, the frame does not have to be a closed shape; as long as the partial region can be identified, it may be a partially open shape.

[0066] [Screen Display Example (1)] Fig. 12 is a diagram showing an example screen (entire screen) of the structural information processing apparatus 10. The input / output control unit 108 or the like (processor 100) can display such a screen on a display device such as the display 160. In the example of Fig. 12, screen 500 includes an area 510 showing input structural information and an area 530 showing the results of dividing the structural information into partial areas. In area 510, one piece of structural information is input and displayed in area 512, and area 512 includes an area 514 displaying structural information. Note that no structural information is input in areas 516 and 518. When multiple pieces of structural information have been input, the user can view desired structural information by operating slide bar 520.

[0067] Area 530 displays multiple division results (five in this example; each area is identified by a different color) according to multiple division conditions. The user can add a division condition by selecting button 531 (e.g., by clicking with a mouse). Regarding area 532, area 534 displays the division results. Button 536 is a button for editing the division results, and button 538 is a button for issuing instructions for feature calculation and / or structural modification. When the user selects button 536, the structural information division unit 106 (processor 100) accepts the user's editing operation on the division results and edits the division results in accordance with the editing operation. Note that "editing" may be, for example, adding, deleting, merging, or changing partial areas, or adding, deleting, or changing atoms or atomic groups belonging to partial areas, but is not limited to these examples.

[0068] In FIG. 12 and subsequent figures, the compounds are the same as those shown in FIGS.

[0069] Figure 13 is a diagram showing a comparison of the segmentation results and identification display results for multiple patterns (three patterns). Parts (a) to (c) of Figure 13 correspond to the segmentation results displayed in regions 532, 540, and 542 in Figure 12, respectively. In the example of Figure 13, as shown in parts (a) to (c), multiple spatially separated regions 5 (subregions) are segmented as the same subregion, and the segmentation results differ depending on the segmentation conditions. Note that in Figure 13, the structural information is colored differently depending on the region, and the dotted frame surrounding region 5 is added for convenience of explanation.

[0070] 14 is a diagram showing an example of a screen display of the designation of division conditions and the results. As shown in a screen 560, the structural information processing apparatus 10 is capable of automatic division of structural information and arbitrary division (division according to user operation).

[0071] [Automatic division] In the screen 560, the "division limit atom number" is displayed as a division condition in an area 562. When the user operates the execute button 564, the structural information division unit 106 (processor 100) performs division so that the number of atoms present in the partial region is equal to or less than the specified number (30 in this example). This division based on the "division limit atom number" is an example of division based on the "second division method" described above. The division condition displayed in the area 562 may be other conditions, such as those based on the first division method (number of partial regions) or the third division method (number of unassigned atoms).

[0072] [Arbitrary Division] In the example of Figure 14, the user inputs an index (e.g., a number) of an atom or atomic group in the input field 568 for each subregion. In this example, the structural information division unit 106 (processor 100) divides the structural information into four subregions (part1 to part4). The subregion 566 is colored in the same pattern as the coloring pattern for each subregion (the pattern displayed in region 582), and functions as a legend for the identification display. For example, if subregion 1 (part 1) is colored red, the subregion 566 is also colored red. The user can also select an eye-shaped figure 570 to turn on / off the identification display for the corresponding subregion (e.g., coloring for each subregion). Turning on the identification display for some subregions and turning off the others results in the identification display shown in Figure 10. In the state shown in Figure 14, the identification display is on for all subregions. It is preferable that the appearance of the figure 570 differs depending on whether the identification display is on or off (e.g., by changing the color, adding / removing a strikethrough, or changing the eyes to open or closed).

[0073] In the example of Fig. 14, tabs 572 and 574 are tabs for displaying structural information in two or three dimensions. Also, button 578 is a button for turning on / off the display of atom or atomic group numbers, and button 580 is a button for turning on / off the display of segmentation region numbers. The user can use these tabs and buttons to distinguishably display the segmentation results in a desired manner.

[0074] Furthermore, in the screen 560 of FIG. 14 , structural information is displayed in area 582. In this example, the structural information is displayed in color for each partial region, and region numbers and indices are not displayed (similar to the state in FIG. 6 ). Area 584 indicates which portion of the entire structural information is displayed in area 582, and FIG. 14 shows a state in which the entire structural information is displayed. An example in which part of the structural information is displayed (an example in which the structural information is enlarged) will be described later with reference to FIG. 17 . In the screen examples of FIG. 14 and subsequent figures, if the area displayed as "Unassigned atoms" is selected, atoms that constitute the compound and do not belong to any of the multiple partial regions are identified and displayed. If there are zero unassigned atoms, a message indicating this may be output on the screen, etc.

[0075] [Screen Display Example (3)] Figure 15 is a diagram showing another example of the screen display of the designation of division conditions and the results (the designation of division conditions is the same as that described above with reference to Figure 14). In the screen 630 shown in Figure 15, when the user operates button 642 (the "Part" button), the structural information division unit 106 and the input / output control unit 108 (processor 100) turn on / off the display of the division area numbers (1 to 10 in this figure) in area 640. Each division area is colored, and when button 642 is on, the same identification display as in Figure 7 is displayed.

[0076] [Example of Screen Display (4)] Figure 16 is a diagram showing yet another example of the designation of division conditions and the resulting screen display (the designation of division conditions is the same as that described above with reference to Figure 14). In the screen 600 shown in Figure 16, when the user operates button 612 (the "No." button), the structural information division unit 106 and the input / output control unit 108 (processor 100) turn on / off the index display of atoms or atomic groups in area 610 (the display is on in Figure 16).

[0077] [Screen Display Example (5)] Figure 17 is a diagram showing yet another example of the designation of division conditions and the resulting screen display (the designation of division conditions is the same as that described above with reference to Figure 14). In the screen 650 shown in Figure 17, a portion of the structural information is enlarged and displayed in an area 660. Button 662 is a button for enlarging the display, button 664 is a button for reducing the display, and button 666 is a button for full-screen display. When the user operates these buttons, the structural information division unit 106 and the input / output control unit 108 (processor 100) enlarge, reduce, or otherwise display the structural information in the area 660. Furthermore, when the user moves a portion of the displayed structural information while specifying it (for example, by clicking and holding with the mouse), the structural information division unit 106 and the input / output control unit 108 move the portion of the structural information displayed in the area 660 in accordance with the movement.

[0078] In addition, in small area 670, the inside of frame 672 indicates the portion of the entire structural information that is displayed in area 660, and the portion of the entire structural information that is not displayed in area 660 (outside frame 672) is distinguishably displayed by coloring, shading, diagonal lines, etc.

[0079] [Example of Screen Display (6)] Figure 18 is a diagram showing yet another example of the designation of division conditions and the resulting screen display (the designation of division conditions is the same as that described above with reference to Figure 14). In screen 680 shown in Figure 18, tab 692 is selected, and structural information is displayed in three dimensions in area 690. When the user manipulates the three-dimensionally displayed structural information (for example, by clicking and dragging with the mouse), the structural information division unit 106 and input / output control unit 108 (processor 100) rotate the structural information on two or three axes depending on the direction and amount of the manipulation (the figure in area 690 indicates that two-axis rotation is possible).

[0080] The structural information division unit 106 and the input / output control unit 108 may distinguishably display the division results as shown in FIGS. 6 to 11 in the three-dimensional display of FIG. 18, or may display the three-dimensional structural information together with or superimposed on the two-dimensional structural information.

[0081] The structural information processing apparatus 10 can repeat the above-described division of structural information and the identification display of the division results in response to a user instruction (repeated while the answer to step S150 is YES).

[0082] [Calculation of Feature Amounts and Structural Modification] The feature amount calculation unit 110 and the structural modification unit 112 (processor 100) can calculate feature amounts and / or modify the structure of one or more partial regions in response to a user instruction (steps S160, S170). Alternatively, the processor 100 may request an external server or the like to perform feature amount calculation and / or structural modification processing in response to a user instruction (for example, operation of the "Order" button in FIGS. 12 to 17) and obtain the results. The processor 100 may calculate feature amounts and / or modify the structure of the entire structural information.

[0083] [Method for Calculating Feature Amounts] The feature amounts calculated by the feature amount calculation unit 110 in step S160 include, but are not limited to, molecular weight, log P, polar surface area, polarizability, solubility, membrane permeability, toxicity, and activity. The feature amount calculation unit 110 can calculate these feature amounts using known methods.

[0084] Furthermore, in step S160, the feature calculation unit 110 may calculate a "descriptor indicating the degree of integration of the probe relative to the target structure" as a feature. The feature calculation unit 110 can calculate, for example, the "AAM descriptor" described in Japanese Patent No. 6826672 as such a descriptor. According to Japanese Patent No. 6826672, for example, "a feature calculation method executed by a feature calculation device including a processor, wherein the processor executes a target structure designation step of designating a target structure composed of a plurality of unit structures having chemical properties, a three-dimensional structure generation step of generating a three-dimensional structure from the plurality of unit structures for the target structure, and a feature calculation step of calculating a feature that quantifies the degree of integration of one or more types of probes around the three-dimensional structure in three-dimensional space, wherein the probes are structures having real charges and a plurality of points that generate van der Waals forces and are arranged at a distance from each other" and thereby accurately calculates a feature that indicates the chemical properties of the target structure. In this feature calculation method, the "target structure" is, for example, a compound (including a part thereof) or a pocket structure of a protein, and the "probe" is, for example, an amino acid, a nucleic acid base, a lipid molecule, a monosaccharide molecule, water, an ion, or a combination thereof.

[0085] [Structural Modification Method] In step S170, the structural modification unit 112 can perform structural modification (skeleton transformation) by adding, deleting, converting, changing the arrangement of atoms or atomic groups in one or more partial regions. The structural modification unit 112 may modify the structure to another compound (or a part of a compound) having a similar AAM descriptor as described above. Alternatively, the structural modification unit 112 may perform structural modification taking into consideration "whether the structural diversity of the candidate structure group increases" or "whether the physical property values ​​approach the target values." As an example of such a method of structural modification, Japanese Patent No. 7116186 describes a compound searching method executed by a compound searching device having a processor, wherein the processor includes an input step of inputting chemical structures of one or more compounds, one or more physical property values ​​of the chemical structures, and target values ​​of the physical property values, a candidate structure acquisition step of changing the chemical structures to obtain candidate structures, a physical property value calculation step of calculating the physical property values ​​of the candidate structures, and a candidate structure adoption step of adopting or rejecting the candidate structures, wherein a first adoption step is performed to determine whether or not to adopt the candidate structure based on whether or not the physical property values ​​of the candidate structures are approaching the target values ​​of the physical property values ​​due to the change in the chemical structure, and if the candidate structure is not adopted by the first adoption step, whether or not to adopt the candidate structure is determined by the first adoption step. a second adoption process for determining whether the change in chemical structure has increased the structural diversity of a structure group composed of the chemical structure and the candidate structure; a candidate structure adoption process for performing a rejection process for rejecting the change in the chemical structure and restoring the chemical structure to the chemical structure before the change if the candidate structure is not adopted by the first adoption process and the second adoption process; and a control process for repeating the input process, the candidate structure acquisition process, the physical property value calculation process, and the candidate structure adoption process until a termination condition is satisfied, wherein in the candidate structure adoption process, the processor, as the first adoption process, performs a process for adopting the candidate structure if an absolute value of a difference between the physical property value of the candidate structure and the target value of the physical property value is equal to or less than the absolute value of a difference between the physical property value of the chemical structure and the target value of the physical property value;"A compound searching method comprising the steps of: if the absolute value of the difference between the physical property value of the candidate structure and the target value of the physical property value is greater than the absolute value of the difference between the physical property value of the chemical structure and the target value of the physical property value, calculating a first adoption probability using a first function based on the difference between the physical property value of the candidate structure and the target value of the physical property value, and performing a process of adopting the candidate structure with the first adoption probability; and in the candidate structure adopting step, calculating an increase or decrease in the structural diversity of the structure group as the second adoption process; and if the increase or decrease indicates that the structural diversity is increasing, calculating a second adoption probability using a second function based on the increase or decrease, and performing a process of adopting the candidate structure with the second adoption probability." This compound searching method promotes escape from a local minimum (in structural search) based on structural diversity, and makes it possible to efficiently search for compound structures having desired physical property values ​​(target values).

[0086] Second Embodiment Next, a second embodiment of the present invention will be described, which is a structural information processing system including a server device and a user terminal device.

[0087] 19 is a diagram showing the configuration of a structural information processing system 20 according to the second embodiment. The structural information processing system 20 includes a server device 300 and a user terminal device 200, which are connected via a network NW (communication line).

[0088] [Configuration of User Terminal Device] The user terminal device 200 includes a processor 210 (processor), a ROM 220 (non-transient and tangible memory), a RAM 230, an operation unit 240, a speaker 250, a display 270 (display device), an input / output interface 280, and a recording device 290, and these elements are connected via a bus 295. In addition, external devices (display, printer, recording medium, etc.) may be connected via the input / output interface 280.

[0089] The basic configuration and functions of these elements are the same as those of the structural information processing apparatus 10 according to the first embodiment. However, in the second embodiment, the user terminal device 200 is a device that mainly inputs and outputs information (inputting structural information, receiving segmentation results, displaying results, etc.) and communicates with the server device 300, and the user terminal device 200 itself (and therefore mainly the processor 210) may not have the functions of segmenting structural information, calculating features, or modifying structures. As will be described later, these functions can be performed by the server device main body 310. Note that the processor 210 can be configured using one or more pieces of hardware, similar to the processor 100 of the structural information processing apparatus 10 described above, and the processor 210 may also be realized by hardware, software, firmware, microcode, or a combination thereof.

[0090] 19 , the server device 300 includes a server device main body 310 and a database 350 (storage device). The database 350 is configured with a non-transitory and tangible storage medium such as a hard disk, a magneto-optical storage medium, or a semiconductor memory, and a control unit thereof, and can store structural information of compounds, the results of their division, feature value calculation results, structural modification results, etc. The server device 300 may be a cloud-based device, or the functions of the server device 300 may be realized by multiple devices.

[0091] 20 is a diagram showing the configuration of the server device main body 310. The server device main body 310 includes a processor 320 (processor), a ROM 332 (non-transitory, tangible memory, recording medium), a RAM 334, and an input / output interface 336. The processor 320 can be configured using one or more pieces of hardware, similar to the processor 100 of the structural information processing device 10 and the processor 210 of the user terminal device 200 described above, and the processor 320 may also be realized by hardware, software, firmware, microcode, or a combination thereof.

[0092] The processor 320 has, as its main functions, an input / output control unit 322, a structural information acquisition unit 324, a structural information division unit 326, a feature calculation unit 328, and a structural modification unit 330. These functions are similar to the functions of the same name of the processor 100 (see FIG. 2, etc.).

[0093] [Processing in Structural Information Processing System] Next, processing in the structural information processing system 20 configured as described above will be described. Figures 21 and 22 are flowcharts showing the procedure of processing in the structural information processing system 20. In Figures 21 and 22, the left side of the dashed dotted line represents processing in the user terminal device 200 (steps S200 to S280), and the right side represents processing in the server device 300 (steps S300 to S380). The operation and screens of the user terminal device 200 will be described with reference to the drawings relating to the first embodiment as appropriate.

[0094] The user operates the operation unit 240 of the user terminal device 200, and in response to this operation, the user terminal device 200 (processor 210) uploads structural information of the desired compound to the server device 300 (step S200). The structural information can be uploaded in a file format such as MOL or SDF. Other formats (e.g., SMILES format) are also acceptable as long as the compound structure can be identified. Instead of or in addition to uploading structural information from the user terminal device 200, structural information already recorded in the database 350 may be specified. The server device 300 (input / output control unit 322, structural information acquisition unit 324: processor 320) receives structural information from the user terminal device 200 and / or acquires structural information from the database 350 (step S300). The structural information received and / or acquired by the server device 300 is temporarily recorded in the database 350 and then encrypted, and the encrypted structural information is stored in the recording device 290 of the user terminal device 200. In this way, by encrypting the structural information uploaded and / or designated by the user and storing the encrypted structural information only in the recording device 290 of the user terminal device 200, the structural information does not remain in the database 350, thereby reducing the risk of the structural information of compounds, which is confidential information of the user, being leaked outside the user terminal device 200. The uploaded and / or designated structural information can be displayed on the screen of the display 270 (display device) of the user terminal device 200, for example, as in area 510 in Figure 12, by the server device 300 reading the encrypted structural information stored in the recording device 290.

[0095] If there is no need to conceal the structure information uploaded and / or specified by the user, the structure information received and / or acquired by the server device 300 may be recorded in the database 350 and encrypted, and then the encrypted structure information may be stored only in the database 350, or the encrypted structure information may be stored in both the database 350 and the recording device 290. Alternatively, the structure information itself may be stored in the database 350 and / or the recording device 290 without being encrypted.

[0096] When the user operates the operation unit 240 to specify the structural information division conditions (e.g., the specification of one or more division methods) and the identification display conditions (e.g., the manner in which the division results are to be identified), the user terminal device 200 transmits information indicating the specified conditions to the server device 300 (step S210). The user may select existing division conditions rather than specifying the division conditions each time processing is performed. The existing conditions may be, for example, division conditions pre-recorded in the database 350 of the server 300 or division conditions previously specified by the user. The division conditions previously specified by the user may be recorded in the recording device 290 of the user terminal device 200 or in the database 350 in association with information such as the user ID. The server device 300 (input / output control unit 322, structural information division unit 326; processor 320) receives the above information from the user terminal device 200 and / or acquires information on the existing conditions from the database 350 (step S310).

[0097] When the user terminal device 200 instructs the execution of division in response to a user operation (step S220), the server device 300 receives this instruction (step S320), reads the encrypted structural information stored in the recording device 290, divides the structural information (step S330), and transmits the division results (step S340). The division results of the structural information are recorded in the database 350 (step S335). Note that the original structural information cannot be restored from the division results of the structural information, thereby reducing the risk of the structural information of compounds, which is confidential information of the user, being leaked.

[0098] The user terminal device 200 receives the segmentation results from the server device 300 (step S230) and outputs the segmentation results (step S240). The output may be displayed on the display 270 or another display device, or may be recorded in a recording device such as the recording device 290. The display on the display device may be performed in the manner shown in, for example, FIGS. 5 to 18, as described above for the first embodiment.

[0099] Furthermore, when the user operates the user terminal device 200, the user terminal device 200 instructs feature calculation and / or structural modification in response to the operation (step S250). The server device 300 receives this instruction (step S350), performs feature calculation and / or structural modification (step S355), records the results of the feature calculation and / or structural modification in the database 350 (step S357), and transmits the results to the user terminal device 200 (step S360). The user terminal device 200 outputs the results (display on the display 270, record in the recording device 290, etc.) (step S370). The user can issue instructions for feature calculation and structural modification, for example, by clicking the "Order" button on the screen example. The server device 300 can calculate feature quantities and modify the structure using the same method as described above for the first embodiment. Note that the division of structural information, feature calculation and / or structural modification, and display of the results may be repeated. In the above embodiment, the results of feature calculation and / or structural modification are recorded in both the database 350 and the recording device 290, but they may be recorded in either the database 350 or the recording device 290.

[0100] In response to a user operation, the user terminal device 200 issues an instruction to delete structural information and its division results (step S280). The server device 300 receives this instruction (step S370) and deletes the structural information and the like recorded in the database 350 and / or the recording device 290 (step S380). The structural information and the like includes structural information of compounds, encrypted structural information of compounds, and calculations of feature quantities calculated based on the structural information and / or results of structural modifications. This deletes the structural information uploaded by the user from the server 300 and / or the user terminal device 200 and the calculation results calculated based on the structural information, thereby reducing the risk of leaking confidential information of the user. The division conditions and division results can be left recorded in the database 350 without being deleted. If the user re-uploads the deleted structural information to the server device 300, the division conditions and division results used when the structural information was previously uploaded can be obtained from the database 350, and the re-uploaded structural information, division conditions, and division results can be displayed on the screen. In this case, the linking of the re-uploaded structural information with the division conditions and division results when the structural information was previously uploaded can be performed by comparing the hash value of the re-uploaded structural information with the hash values ​​of the structural information assigned to the division conditions and division results.

[0101] In the above-described embodiment, the structural information, etc. includes structural information of the compound, encrypted structural information of the compound, and the results of calculation of feature quantities and / or structural modification calculated based on the structural information, but is not limited to this, and the structural information, etc. may include structural information of the compound and encrypted structural information of the compound. In this case, the results of calculation of feature quantities and / or structural modification calculated based on the structural information may remain recorded in the database 350 and / or recording device 290, similar to the division conditions and division results, and the hash value of the structural information assigned to the results of calculation of feature quantities and / or structural modification calculated based on the structural information may be collated when the structural information is re-uploaded, and displayed on the screen together with the re-uploaded structural information.

[0102] Although the embodiment and other examples of the present invention have been described above, the present invention is not limited to the above-described aspects and various modifications are possible.

[0103] 1 Division area 5 Area 10 Structural information processing device 20 Structural information processing system 100 Processor 104 Structural information acquisition unit 106 Structural information division unit 108 Input / output control unit 110 Feature amount calculation unit 112 Structural modification unit 140 Operation unit 150 Speaker 160 Display 170 Input / output interface 180 Recording device 180A Structural information 180C Division result 180E Feature amount 180F Structural modification result 190 Bus 200 User terminal device 210 Processor 240 Operation unit 250 Speaker 270 Display 280 Input / output interface 290 Recording device 295 Bus 300 Server device 310 Server device main body 320 Processor 322 Input / output control unit 324 Structural information acquisition unit 326 Structural information division unit 328 Feature calculation unit 330 Structural modification unit 336 Input / output interface 350 Database 500 Screen 510 Area 512 Area 514 Area 516 Area 518 Area 520 Slide bar 530 Area 531 Button 532 Area 534 Area 536 Button 538 Button 540 Area 542 Area 560 Screen 562 Area 564 Execute button 566 Area 568 Input field 570 Figure 572 Tab 574 Tab 578 Button 582 Area 584 Area 600 Screen 610 Area 612 Button 630 Screen 640 Area 642 Button 650 Screen 660 Area 662 Button 664 Button 666 Button 670 Small area 672 Frame 680 Screen 690 Area 692 Tab 700 Frame 702 Figure 704 Dotted line S100 to S170 Each processing step in the structural information processing device S200 to S280 Each processing step in the user terminal device S300 to S380 Each processing step in the server device

Claims

1. A structural information processing device for a compound, comprising a processor and a non-transitory and tangible memory, wherein the processor refers to the memory to acquire structural information of the compound, divides the structural information into a plurality of partial regions based on specified division conditions, displays the divided structural information on a display device, and distinguishes and displays at least some of the plurality of partial regions on the display in accordance with the results of the division.

2. The structural information processing device according to claim 1, wherein the processor receives a plurality of designations of the division conditions via an input device, performs the division according to each of the division conditions, and displays the results of the division for each of the division conditions.

3. A structural information processing device according to claim 1 or 2, wherein the processor performs the division using one of the following division methods: a first division method that performs the division so that the structural information includes a specified number of the partial regions; a second division method that performs the division so that the number of atoms present in the partial regions is equal to or less than a specified number; and a third division method that performs the division until the number of atoms that constitute the compound and do not belong to any of the plurality of partial regions is equal to or less than a specified number.

4. A structural information processing device according to claim 1 or 2, wherein the processor displays on a display device an index identifying an atom or atomic group constituting the compound together with the structural information, accepts designation of the index via an input device, and performs the division so that the atom or atomic group assigned the designated index among the indices is included in the same partial region.

5. A structural information processing device as described in claim 1 or 2, wherein the processor accepts a user operation to select a portion of the structural information via an input device, and performs the division so that atoms or atomic groups included in the selected portion of the structural information are included in the same partial region.

6. The structural information processing device according to claim 1 or 2, wherein the processor performs the division by treating a plurality of spatially separated regions as one partial region.

7. The structural information processing device according to claim 1 or 2, wherein the processor performs the division by treating both sides of a specified bond in the compound as separate partial regions.

8. The structural information processing device according to claim 7, wherein the processor performs the division by repeatedly designating bonds in the compound in order of weakest bond strength, and treating both sides of the designated bond as separate partial regions.

9. A structural information processing device as described in claim 1 or 2, wherein the processor performs the distinguishable display using at least one of the following display modes: a first display mode in which the structure of the plurality of partial regions of the structural information is displayed in different colors; a second display mode in which the structural information is displayed with different colors overlaid on the plurality of partial regions; a third display mode in which the structural information is displayed with different letters, numbers, or symbols on the partial regions; and a fourth display mode in which each partial region is surrounded by a frame.

10. A structural information processing device as described in claim 1 or 2, wherein the processor accepts an on / off setting for the identification display for each of the plurality of partial regions via an input device, and performs the identification display for partial regions for which the setting is on.

11. A structural information processing device according to claim 1 or 2, wherein the processor displays the divided structural information in three dimensions in the distinguishable display state.

12. A structural information processing device according to claim 1 or 2, wherein the processor accepts a user's editing operation on the division result via an input device, and edits the division result in accordance with the editing operation.

13. A structural information processing device according to claim 1 or 2, wherein the processor accepts input of a structural formula of the compound as the structural information via an input device, and converts the structural formula into three dimensions in response to an instruction for three-dimensionalization and displays it together with the structural formula on the display device.

14. A structural information processing device according to claim 1 or 2, wherein the processor acquires features for one or more of the plurality of partial regions and outputs the acquired features to an output device.

15. A structural information processing device as described in claim 1 or 2, wherein the processor obtains the results of structural modification for one or more of the plurality of partial regions, and outputs the structural information obtained by the structural modification to an output device.

16. A method for operating a compound structural information processing device comprising a processor and a non-transitory and tangible memory, wherein the processor refers to the memory to obtain structural information of the compound, divides the structural information into a plurality of partial regions based on specified division conditions, displays the divided structural information on a display device, and distinguishably displays at least some of the plurality of partial regions on the display according to the results of the division.

17. A user terminal device comprising a processor and a non-transitory, tangible memory, wherein the processor refers to the memory, accepts input of structural information of a compound via an input device, transmits the accepted structural information to a server device via a communication line, receives from the server device via the communication line the results of dividing the structural information into a plurality of partial regions, displays the divided structural information on a display device, and, in the display, distinguishes at least some of the plurality of partial regions according to the results of the division.

18. A user terminal device as described in claim 17, wherein the processor receives an instruction to delete the structural information and the results of the division via the input device, and transmits an instruction to the server device requesting deletion of the structural information and the results of the division in response to the instruction.

19. A server device comprising a processor and a non-transitory and tangible memory, wherein the processor refers to the memory, receives structural information of a compound from a user terminal device via a communication line, divides the received structural information into a plurality of partial regions, transmits the divided structural information to the user terminal device via the communication line and displays it on a display device, and distinguishes at least some of the plurality of partial regions on the display according to the results of the division.

Images