JPH04125774A - System and device for displaying compound data - Google Patents

Abstract

PURPOSE:To obtain the system and device for displaying compound data to help various thinking or analysis concerning a compound without interrupting the flow of thinking by displaying the window of correspondent chemical structure on the same screen by designating the plot point of a correlation diagram displayed on the screen. CONSTITUTION:In a correlation diagram display mode, the respective compounds are plotted based on each physical data DM on an XY plane having two designated physical names as an X or Y axis, and the most approximate straight line to those plot points is displayed. When the plot point on a screen 13a is designated, the window of the chemical structure of the correspondent compound is displayed at the lower right position of the plot point. Therefore, a researcher can easily visually observe the chemical structure on the same screen 13a so as to get the key of idea for analyzing the correlation diagram and concerning the compound, various thinking and analysis can be promoted.

Description

[Detailed Description of the Invention] [Summary] Regarding a display method and a display device for displaying compound data including chemical structure data and a plurality of physical property data of a compound as a correlation diagram, a series of thought processes of researchers are described. The purpose is to provide a display system and device for compound data that can support multifaceted thinking and analysis about compounds without interrupting the flow. In a compound data display device having a data database storing compound data including a plurality of physical property data of the compound, and configured to display a correlation diagram regarding two types of physical property data in the database on the screen. ,
a pronto point specifying means for specifying a pronto point of the correlation diagram displayed on the screen; a chemical structure data reading means for reading chemical structure data of the specified plot point from the data base; and a read chemical structure. and chemical structure display means for displaying the chemical structure on the screen based on the data.

[Industrial application field]

The present invention relates to a display method and a display device for displaying compound data including chemical structure data and a plurality of physical property data of a compound as a correlation diagram.

Researchers in the chemical and pharmaceutical industries handle an extremely wide variety of compounds, and it takes an enormous amount of time and effort to organize the chemical structure data and physical property data of these compounds.

In order to cope with this problem, a display device has been proposed in which chemical data is organized using a computer and various tables and graphs are displayed on the screen.

In such a display device, it is desired that researchers can easily input or edit compound data, and that the organized compound data is easy to view and helps researchers think.

[Conventional technology]

2. Description of the Related Art Conventionally, display devices have been proposed that display correlation diagrams regarding two types of physical property data for a plurality of compounds on a screen.

In such a display device, for example, physical property data regarding a large number of physical properties such as boiling point, melting point, molecular weight, volume, activity, etc. for a plurality of compounds is stored in memory, and two physical properties from among these are stored in memory. By specifying , each compound is plotted based on its physical property data within the xY plane on the screen with the respective physical properties as the X-axis or Y-axis.

[Problem to be solved by the invention]

However, although the above-mentioned conventional display device has the advantage that it is easy to understand what kind of correlation exists between two specified physical properties by the correlation diagram displayed on the screen, the correlation diagram I had no idea what kind of compound each plot point displayed on the screen was, or even more precisely, what kind of chemical structure it had.

For researchers working with compounds, chemical structure is usually the key to ideas in the research process. It is based on the recognition that various properties of compounds, such as their physicochemical properties and biological activities, often depend on their chemical structure.

Therefore, researchers are conducting research by exploring the properties of compounds by thinking from various perspectives based on the chemical structures of many compounds and various data.

However, as mentioned above, conventional display devices simply display a set of pronto points or an approximate curve as a correlation diagram of physical properties, so it is difficult to extract features between two physical properties using the chemical structure as a key. In this case, students had to learn about the compound groups by referring to a list prepared separately, and based on this information, they had to visualize the chemical structure in their heads.

As a result, the chain of thought processes of researchers is interrupted, making multifaceted thinking and analysis of compounds based on correlation diagrams impossible.

In view of the above-mentioned problems, the present invention provides a compound data display method and device that can assist researchers in multifaceted thinking and analysis about compounds without interrupting the flow of their thinking process. It is an object.

[Means to solve the problem]

In order to solve the above-mentioned problem, the display method according to the invention of claim 1, as shown in FIGS. 1 and 4, displays chemical structure data DS of each compound and a plurality of physical properties of each compound. Compound data DC containing data DM
In a compound data display device 1 having a database DB storing , and configured such that a correlation diagram CD regarding two types of physical property data DM in the database DB is displayed on a screen 13a, a By designating a plot point PP of the displayed correlation diagram CD, a chemical structure CC corresponding to the plot point PP is displayed on the screen 13a.

In the display method according to the invention of claim 2, the chemical structure CC
is displayed in a window on the same screen 13a on which the correlation diagram CD is displayed.

In the display device 1 according to the invention of claim 3, the screen 13a
a plot point specifying means 33 for specifying the plot point PP of the correlation diagram CD displayed above; a chemical structure data reading means 34 for reading out the chemical structure data DS of the specified plot point PP from the database DB; , the screen 13a is displayed based on the read chemical structure data DS.
A chemical structure display means 35 for displaying a chemical structure CC on the top thereof.

Note that the correlation diagram CD includes various plot diagrams or graphs.

[For production]

The plot point specifying means 33 specifies an arbitrary plot point PP in the correlation diagram CD displayed on the screen 13a.

When a plot point PP is specified, the chemical structure data reading means 34 reads the chemical structure data DS of the plot point PP.
is read from the database DB, and based on the read chemical structure data DS, the chemical structure display means 35 displays the chemical structure CC on the screen 13a using a window or the like.

〔Example〕

Embodiments of the present invention will be described below with reference to the drawings.

FIG. 2 is a block diagram showing the system configuration of the display device 1 according to the present invention.

The display device 1 includes a storage device 11 including a hard disk 16 or a magnetic tape league 17, a processing device 112 using a microprocessor, a display device 13 having a screen 13a, a printer 14, and an input device such as a keyboard 18 or a mouse 19. 15, etc., and is connected to a host computer 5, other terminal devices 6, etc. via a communication line 7.

The storage device 11 stores programs necessary for processing or control by the processing device 12, and various data or databases DB such as compound data DC and data item names DH.

On the screen 13a of the display device 13, a data table TD, a correlation diagram CD, and other data and images, which will be described later, are displayed.

The printer 14 prints the data table TD or correlation diagram CD, hard copies the screen 13a, and the like.

From the input device 15, a data table TD is displayed on the screen 13a.
Or a command to display the correlation diagram CD, a command to specify the plot point PP of the correlation diagram CD, and other processing device 1
Commands and data necessary for the processing operations and display operations in step 2 are input.

The display device 1 can be realized by, for example, a so-called workstation, a personal computer, or the like.

Next, processing operations or display operations by the display device 1 will be explained with reference to FIG.

FIG. 1 is a block diagram functionally showing a display device 1 according to the present invention.

In the storage device 11, a database DB consisting of a plurality of compound data files 21 and data item name files 22 is stored.

Each compound data file 21 is a file that stores, for each compound, compound data DC consisting of chemical structure data DS about the compound and general data DC containing a plurality of physical property data (including experimental data) DM, The data item name file 22 is a file that stores data item names DH corresponding to the compound data DC.

The chemical structure data DS is data representing how atoms constituting a compound are bonded to each other, and uniquely defines the compound. Chemical structure data DS consists of a set of data that includes various information, such as atomic information that represents the types of atoms that make up the chemical structure, bond information that represents the bonding state of each atom, and 3D information that is information about the 3D structure. . The chemical structure data DS is displayed on the screen LSa as a chemical structure CC based on a planar structural formula or a three-dimensional structural formula.

The general data DG is data indicating the properties of the compound represented by the chemical structure data DS.

General data DC includes physical property data D that indicates the physical properties of the compound.
Contains M.

The data item name DH serves as a heading for each data of the general data DG and the chemical structure data DS. for example,
Physical property data DM includes boiling point, melting point, molecular weight, volume, activity, etc., and other general data DC includes genus name, trade name, manufacturer, etc.

Compound data file 21 and data item name file 2
2 is created by inputting necessary data in the data input mode of the display bag 11, or downloaded from the host computer 5 or terminal device 6, etc.
Alternatively, it is supplied by setting a magnetic tape or the like on which created files are stored in the storage device 11.

The processing device 12 reads out all or part of the database DB stored in the storage device 11 according to a command from the input device 15, performs necessary arithmetic processing, and displays the data in the display memory 38 as a data table TD or correlation diagram CD. and display these on the screen 13a.

That is, in the table display mode, the chemical structures cc for each compound are arranged vertically on the screen 13a, and the general data DG and data item names DH for each chemical structure cc are arranged horizontally on the screen 13a. is displayed as a data table TD.

If the amount of compound data DC and data item name DH is large and it is not possible to display all of them on the screen 13a at the same time, the data table TD written in the display memory 38, that is, the data displayed on the screen 13a. The table TD is configured to scroll and display only data at a designated position based on a scroll command from the input device 15.

In addition, in the correlation diagram display mode, an XY
Each compound is plotted on a plane based on each physical property data DM, and their plot points PP
The closest straight line AL to the line is calculated and displayed.

When a plot point PP on the screen 13a is designated, the chemical structure CC of the compound corresponding to the designated plot point PP is displayed at the lower right position of the plot point PP.

In order to display the correlation diagram CD, in the embodiment shown in FIG. Correlation chart CD
A correlation diagram display means 32 for displaying the correlation diagram CD, and a plot point specifying means 33 for designating the plot point PP of the correlation diagram CD.
, chemical structure data reading means 34 for reading out the chemical structure data DS of the designated plot point PP from the database DB, and chemical structure display means 35 for displaying the chemical structure CC on the screen 13a based on the read chemical structure data DS. is provided.

Note that a coordinate table TC (see FIG. 5) is created in the correlation diagram display means 32 in which coordinate data etc. calculated from the physical property data DM are stored. Further, the chemical structure data reading means 34 and the processing device 12 are provided with a work area for temporarily storing data.

Each of these means is realized by executing a processing program within the processing device 12.

Figure 3 shows the data table TDI displayed on the screen 13a.
It is a figure showing an example.

Note that some of the chemical structures CC and names shown in the figures may not be chemically accurate.

In Figure 3, the data table TDI has data item names DH in the horizontal direction at the top, chemical structures CC in the vertical direction in the second column from the left, and physical property data DM ( -II data DC) are arranged and displayed. Further, compound numbers ND are displayed in the vertical direction at the left end. This compound number ND corresponds to the file name or file identification number of the compound data file 21.

According to this data table TDI, the physical property data DM corresponding to the data item name DH is displayed in a table format for each compound indicated by the chemical structure CC.
These can be viewed, and the physical property data DM of each compound can be easily compared for each data item name DH.

FIG. 4 is a diagram showing an example of the correlation diagram CDI displayed on the screen 13a.

In this correlation diagram CDI, physical property A is specified on the X axis and physical property B is specified on the Y axis, and on this XY plane,
Each compound number ND has its physical property data D
Plot points PPI, PP2 . PP3...
It is plotted as follows. Also, correlation chart CD
In I, the nearest straight line AL for each plot point PP is displayed.

Further, the chemical structure CC for plot point PP3 is displayed in a window.

Next, the processing procedure for displaying the correlation diagram CDI will be explained based on a flowchart.

FIG. 6 is a flowchart showing the processing operation for displaying a correlation diagram.

First, when you specify the correlation diagram display mode on the menu screen (not shown), the data item names DH for specifying the physical property names of the X-axis and Y-axis of the correlation diagram CD are displayed as a list on the screen 1.
3a, from which data item names DH (physical property names) for the X-axis and Y-axis are respectively specified (step #11).

When the X-axis and Y-axis data item names DH are specified, the respective physical property data DM are read from the database DB into the work area (Step #12). Note that the compound number ND is also read together with the physical property data DM.

In order to plot each compound on the screen 13a, the X and Y coordinates of each plot point PP are calculated based on the physical property data DM, and the formula of the nearest straight line AL for each plot point PP is calculated by the calculation. (Step #13).

A coordinate table TC is created based on the calculated coordinates (step #14).

As shown in FIG. 5, this coordinate table TC stores data on the X and Y coordinates for each compound number ND.

Based on the coordinate table TC and the formula of the nearest straight line AL,
The correlation diagram CD is displayed on the screen 13a (step #1
5).

In addition, each plot point PP of the correlation diagram CD and the nearest straight line A
L is displayed in black. In addition, the property names on the X-axis and Y-axis are displayed at appropriate positions on the correlation diagram CD or on the screen 13a.
If a plot point PP is specified (YES in step #16), processing for displaying the chemical structure is performed (step #17).

FIG. 7 is a flowchart showing the processing operation of chemical structure display.

Based on the specified plot point PP, its compound number ND is read out from the coordinate table TC (stencil #
21).

Note that the plot point PP is designated by pointing and clicking a circle with a fixed radius centered on the plot point PP on the screen 13a using a mouse or the like. The specified plot point PP changes from black to red.

Next, the chemical structure data DS corresponding to the compound number ND read out in step #21 is read into the work area from the database DB (step #22).

Then, based on the chemical structure data DS, the chemical structure CC is displayed in a window at the lower right position of the designated plot point PP (step #23).

At this point, the pronto point PP returns from red to black.

On the correlation diagram CD, it is possible to designate a plurality of plot points PP and display a plurality of chemical structures CC simultaneously in a window.

Further, the chemical structure CC displayed in the window can be moved to another position as necessary. moreover,
By operating the input bag 215, it is also possible to enlarge, reduce, and erase the window.

By specifying the window of the chemical structure CC displayed on the correlation diagram CD, the corresponding plot point PP changes from black to red, so you can know the correspondence between the chemical structure CC and the plot point PP. .

According to the above embodiment, by specifying a plot point PP in the correlation diagram CD, the chemical structure CC of the compound corresponding to the plot point PP is displayed in a window, so that researchers can easily analyze the correlation diagram CD. The chemical structure CC, which is the key to an idea, can be easily viewed on the same screen 13a, and it is possible to encourage multifaceted thinking and analysis about the compound without interrupting the flow of the researcher's thinking process. It becomes possible.

In the embodiment described above, the display colors of the plot points PP and the nearest straight line AL can be changed in various ways other than those described above. A most recent value curve may be displayed instead of the most recent straight line AL displayed on the correlation diagram CD.

Along with the chemical structure CC displayed in the window by specifying the plot point PP, the name of the compound and other general data DG may also be displayed.

In the above-mentioned embodiment, the database DB, data table TD, and correlation diagram CD have information on the types, numbers, contents, and expression methods of the compounds and data item names DH contained therein.
These arrangement order, arrangement method, display method, etc. can be changed as appropriate by changing the processing content of the processing device 12. The data table TD displayed based on the database DB can be in various formats other than those described above. It is also possible to omit displaying the data table TD.

In the above embodiment, the chemical structure data DS, the general data DC1, the physical property data DM, and the data item names DH can be stored in any format in the storage device 11. All or part of these data may be stored in the main memory of the processing device 12.The screen 13a includes a database DB as well as a data table TD or a correlation diagram CD.
The name of the display device 1, the operation mode of the display device 1, and other items may be displayed.

In addition, the file structure of the compound data file 21 and data item name file 22, the structure of the database DB, the memory bag? &11, the configuration of the processing device 12 or the display device 1,
The processing contents, processing order, etc. can be changed in various ways other than those described above.

〔Effect of the invention〕

According to the present invention, it is possible to provide a compound data display method and device that can help researchers think from multiple perspectives about compounds without interrupting the flow of their thinking process.

[Brief explanation of drawings]

FIG. 1 is a block diagram functionally showing a display device according to the present invention, FIG. 2 is a block diagram showing a system configuration of the display device according to the present invention, and FIG. 3 is an example of a data table displayed on the screen. 4 is a diagram showing an example of the correlation diagram displayed on the screen, FIG. 5 is a diagram showing an example of the coordinate table, FIG. 6 is a flowchart showing the processing operation for displaying the correlation diagram, and FIG. It is a flowchart which shows the processing operation of a chemical structure display. In the figure, 1 is a display device, 13a is a screen, 33 is a plot point specifying means, 34 is a chemical structure data reading means, 35 is a chemical structure display means, DB is a data base, DC is compound data, DS is chemical structure data, DM is physical property data, CC is chemical structure, CD is correlation diagram, and PP is plot point. 15 Human-Powered Device A flowchart showing the processing operation of displaying a block name diagram showing an example of the data table displayed on the block name diagram screen showing the system configuration of the display device according to the present invention. Flow chart diagram

Claims (3)

[Claims] (1) For a plurality of compounds, it has a database (DB) storing compound data (DC) including chemical structure data (DS) of each compound and a plurality of physical property data (DM) of each compound, and said database The correlation diagram (CD) regarding two types of physical property data (DM) in (DB) is shown on the screen (13
a) In the compound data display device (1) configured to be displayed on the screen (13a), by specifying the plot point (PP) of the correlation diagram (CD) displayed on the screen (13a), Chemical structure (CC) corresponding to plot point (PP)
A method for displaying compound data, characterized in that: is displayed on the screen (13a). (2) The compound data display method according to claim 1, wherein the chemical structure (CC) is displayed in a window on the same screen (13a) on which the correlation diagram (CD) is displayed. (3) having a database (DB) storing compound data (DC) including chemical structure data (DS) of each compound and a plurality of physical property data (DM) of each compound for a plurality of compounds; The correlation diagram (CD) regarding two types of physical property data (DM) in (DB) is shown on the screen (13
a) A plot point for specifying a plot point (PP) of the correlation diagram (CD) displayed on the screen (13a) in the compound data display device (1) configured to be displayed on the screen (13a). a specifying means (33); a chemical structure data reading means (34) for reading chemical structure data (DS) of a specified plot point (PP) from the database (DB); and read chemical structure data (DS). A display device for compound data, comprising: chemical structure display means (35) for displaying a chemical structure (C C) on the screen (13a) based on the above.