JPH07120358B2 - Method and apparatus for displaying compound data - Google Patents

Description

Detailed Description of the Invention 【Overview】

The present invention relates to a display method and a display device for displaying a chemical structure data of a compound and compound data including a plurality of physical property data as a correlation diagram. A database that stores chemical structure data of multiple compounds and multiple physical property data of each compound for the purpose of providing a method and an apparatus for displaying compound data that can assist physical thinking and analysis. In the compound data display device configured to plot a correlation diagram relating to two specified physical properties on the screen based on the physical property data read from the database, Plot point specification means for specifying the plot points of the correlation diagram displayed above, and the specified A chemical structure data reading means for reading the chemical structure data of the compound corresponding to the dot point from the database, and a chemical structure displaying means for displaying the chemical structure on the screen based on the read chemical structure data. Consists of

[Industrial applications]

The present invention relates to a display method and a display device for displaying a chemical structure data of a compound and compound data including a plurality of physical property data as a correlation diagram. There are a great variety of compounds handled by researchers in the chemical and pharmaceutical industries, and enormous amounts of time and labor are required to organize the chemical structure data and physical property data of these compounds. In order to deal with this, a display device has been proposed in which compound 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 a researcher can easily perform an operation such as inputting or editing compound data, and that the organized compound data is easy to see and helps a researcher's thinking.

[Prior art]

2. Description of the Related Art Conventionally, a display device has been proposed in which a correlation diagram regarding two types of physical properties of a plurality of compounds is displayed on the drawing. In such a display device, for example, for a plurality of compounds, physical property data on a large number of physical properties such as boiling points, melting points, molecular weights, volumes, and activities are stored in a memory, and two physical properties are selected from these physical properties. By designating, each compound is plotted on the XY plane on the screen with each physical property as the X axis or the Y axis based on the physical property data.

[Problems to be Solved by the Invention]

However, in the above-described conventional display device, the correlation diagram displayed on the screen has the advantage that it is easy to understand what the correlation is between the two specified physical properties, but the correlation diagram It was not known at all what kind of compound each plot point indicated in was, or more specifically, what chemical structure it was. Usually, for researchers working with compounds, the key to the idea in their research process is the chemical structure. It is based on the recognition that many properties of compounds, such as physicochemical properties and biological activities, are often dependent on chemical structure. Therefore, researchers are pursuing research by exploring the properties of compounds by thinking from various directions based on the chemical structures of various compounds and various data. However, as described above, in the conventional display device, since only a set of plot points or an approximate curve is displayed as a correlation diagram of physical properties, a feature between two physical properties should be extracted using the chemical structure as a key. And if
It was necessary to know the compound name by referring to a list created separately, and based on this, the chemical structure had to be picked up as an image in my mind. For this reason, this interrupts a series of flow of the thinking process of the researchers, making it impossible to perform multidimensional thinking and analysis of the compound based on the correlation diagram. In view of the above problems, the present invention provides a method and apparatus for displaying compound data, which can help multifaceted thinking and analysis of a compound without interrupting a series of flow of a thinking process of a researcher. It is an object.

[Means for Solving the Problems]

In order to solve the above-mentioned problems, the display method according to the invention of claim 1 provides, as shown in FIGS. 1 and 4, chemical structure data DS for a plurality of compounds and a plurality of each compound for a plurality of compounds. It has a database DB that stores the physical property data DM of the
Is the physical property data read from the database DB
In a method of displaying compound data of an apparatus configured to be plotted based on DM and displayed on the screen 13a, a plot point P of a correlation diagram CD displayed on the screen 13a is displayed.
By specifying P, the chemical structure CC of the compound corresponding to the plot point PP is displayed on the screen 13a based on the chemical structure data DS read from the database DB. In the display method according to the invention of claim 2, the chemical structure CC
Is displayed as a window on the same screen 13a on which the correlation diagram CD is displayed. In the display method according to the invention of claim 3, when the plot point is designated, the display mode of the plot point is changed. In the display device 1 according to the invention of claim 4, the plot point designating means 33 for designating the plot point PP of the correlation diagram CD displayed on the screen 13a, and the compound corresponding to the designated plot point PP Chemical structure data DS is the database DB
It has a chemical structure data reading means 34 for reading from the above and a chemical structure display means 35 for displaying the chemical structure CC on the screen 13a based on the read chemical structure data DS. The correlation diagram CD includes various plot diagrams or graphs.

[Action]

The plot point designating means 33 designates an arbitrary plot point PP in the correlation diagram CD displayed on the screen 13a. When the plot point PP is designated, the chemical structure data reading means 34 reads the chemical structure data DS of the compound corresponding to the plot point PP from the database DB, and displays the chemical structure based on the read chemical structure data DS. The means 35 displays the chemical structure CC on the screen 13a by 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 is a hard disk 16 or a magnetic tape reader.
A storage device 11 including 17 and the like, a processing device 12 using a microprocessor and the like, and a display device 1 having a screen 13a
3, a printer 14, an input device 15 such as a keyboard 18 or a mouse 19, and the like, and is connected to the host computer 5 and other terminal devices 6 via a communication line 7. The storage device 11 includes a program necessary for processing or control by the processing device 12, compound data CD, and data item name DH.
Various data or database DB is stored. A screen 13a of the display device 13 displays a data table TD, a correlation diagram CD, and other data and images described later. The printer 14 prints the data table TD or the correlation diagram CD and makes a hard copy of the screen 13a. From the input device 15, a command for displaying the data table TD or the correlation diagram CD on the screen 13a, plot points of the correlation diagram CD
A command for designating the PP and other commands and data necessary for the processing operation and display operation of the processing device 12 are input. The display device 1 can be realized by, for example, a so-called workstation or personal computer. Next, the processing operation or display operation by the display device 1 will be described with reference to FIG. FIG. 1 is a block diagram functionally showing a display device 1 according to the present invention. The storage device 11 has a database consisting of a plurality of compound data files 21 and data item name files 22.
DB is stored. Each compound data file 21 is a compound data DC consisting of chemical structure data DS about a compound and general data DG including a plurality of physical property data (including experimental data) DM.
Is a file in which is stored for each compound, and the data item name file 22 is the data item name corresponding to the compound data DC.
It is a file that stores DH. The chemical structure data DS is data representing how the atoms constituting the compound are bonded to each other, and uniquely defines the compound. The chemical structure data DS is composed of a set of data including various information such as atomic information indicating the types of atoms constituting the chemical structure, bond information indicating the bonding state of each atom, and stereoscopic information that is information on the three-dimensional structure. .
The chemical structure data DS is displayed on the screen 13a as a chemical structure CC according to a plane structural formula, a three-dimensional structural formula, or the like. General data DG is data indicating the properties of the compound represented by the chemical structure data DS. General data DG includes
The physical property data DM showing the physical properties of the compound is included. 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 DG includes genus name, trade name, manufacturer, and the like. Compound data file 21 and data item name file 22
Is created by inputting necessary data in the data input mode of the display device 1, or downloaded from the host computer 5 or the terminal device 6, or a magnetic tape storing a created file is stored in the storage device 11. Supplied by setting to. The processing device 12 reads all or part of the database DB stored in the storage device 11 according to a command from the input device 15 and performs necessary arithmetic processing, and displays the data table TD or the correlation diagram CD as a display memory 38. And display them on the screen 13a. That is, in the table display mode, the chemical structure CC for each compound is arranged in the vertical direction on the screen 13a, and the general data DG and the data item name DH for each chemical structure CC are arranged in the horizontal direction. In the data table TD
Display as. There is a large amount of data for compound data DC and data item name DH,
If all of these cannot be displayed simultaneously on the screen 13a, the data table TD written in the display memory 38, that is, the data table T displayed on the screen 13a.
D is adapted to scroll and display only the data at the position designated based on the scroll command from the input device 15. In the correlation diagram display mode, each compound is plotted based on each physical property data DM on the XY plane with the specified two physical property names (data item name DH) as the X axis or the Y axis. , The closest straight line AL to those plot points PP is calculated and displayed. Then, when the 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. 1, the physical property data reading means 31 for reading the physical property data DM about the designated physical property from the database DB, the correlation diagram based on the read physical property data DM. Correlation diagram display means 32 for displaying the CD, plot point designating means 33 for designating the plot point PP of the correlation diagram CD, for reading the chemical structure data DS of the compound of the designated plot point PP from the database DB The chemical structure data reading means 34 displays the chemical structure CC on the screen 13a based on the read chemical structure data DS.
The chemical structure display means 35 for displaying is provided. In the correlation diagram display means 32, a coordinate table storing coordinate data obtained by calculation from the physical property data DM
TC (see Figure 5) has been created. 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 in the processing device 12. FIG. 3 is a diagram showing an example of the data table TD1 displayed on the screen 13a. The chemical structures CC and names shown in the figures may not be chemically accurate. In FIG. 3, in the data table TD1, the data item name DH is in the horizontal direction at the uppermost row, the chemical structure CC is in the vertical direction in the second column from the left, and the physical property data DM ( General data DG) are arranged and displayed. The compound number ND is displayed in the vertical direction at the left end. The compound number ND corresponds to the file name or file identification number of the compound data file 21. According to this data table TD1, the physical property data DM corresponding to the data item name DH is displayed in a table format for each compound represented by the chemical structure CC, so that it is possible to list these and Data item name DH
For each, the physical property data DM of each compound can be easily compared. FIG. 4 is a diagram showing an example of the correlation diagram CD1 displayed on the screen 13a. In this correlation diagram CD1, the physical property A is on the X axis and the physical property B is on the Y axis.
These are designated respectively, and the compound of each compound number ND is plotted on this XY plane as plot points PP1, PP2, PP3 ... Based on the respective physical property data DM. Further, the correlation diagram CD1 shows the most approximate straight line AL for each plot point PP. Also, the chemical structure CC of the plot point PP3 is displayed in a window. Next, a processing procedure for displaying the correlation diagram CD1 will be described based on a flowchart. FIG. 6 is a flow chart showing the processing operation of the correlation diagram display. First, when the correlation diagram display mode is specified on the menu screen (not shown), the data item name DH for specifying the physical property names of the X and Y axes of the correlation diagram CD is displayed as a list on the screen 13a. The data item name DH (physical property name) of the X-axis and the Y-axis is designated (step # 11). When the data item names DH of the X-axis and the Y-axis are designated, the respective physical property data DM are read from the database DB into the work area (step # 12). The compound number ND is read together with the physical property data DM. To plot each compound on screen 13a,
The X-coordinate and the Y-coordinate of each plot point PP are calculated based on the physical property data DM, and the equation of the most approximate straight line AL for each plot point PP is calculated (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 of X coordinates and Y coordinates for each compound number ND. The correlation diagram CD is displayed on the screen 13a based on the formula of the coordinate table TC and the closest straight line AL (step # 15). In addition, each plot point PP and the most approximate straight line AL of the correlation diagram CD are displayed in black. Further, the physical property names of the X axis and the Y axis are displayed at appropriate positions on the correlation diagram CD or displayed on the screen 13a as a window. Then, if the plot point PP is specified (Yes in step # 16), the process for displaying the chemical structure is performed (step # 17). FIG. 7 is a flow chart showing the processing operation of chemical structure display. The compound number ND based on the specified plot point PP
Is read from the coordinate table TC (step # 21). The plot point PP is specified on the screen 13a
It is performed by pointing with a mouse or the like in a circle with a constant radius centered on P and clicking. The display mode of the designated plot point PP is changed from black to red. Next, the chemical structure data DS corresponding to the compound number ND read in step # 21 is read from the database DB into the work area (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 plot point PP returns from red to black. It is possible to specify a plurality of plot points PP and simultaneously display a plurality of chemical structures CC on the correlation diagram CD in a window. Further, the chemical structure CC displayed in the window can be moved to another position as needed. Furthermore, by operating the input device 15, the window is enlarged,
It can be reduced or deleted. By specifying the window of the chemical structure CC displayed in the correlation diagram CD, the corresponding plot point PP changes from black to red, so that the correspondence between the chemical structure CC and the plot point PP can be known. . According to the above embodiment, the plot point PP in the correlation diagram CD
By specifying, the chemical structure CC of the compound corresponding to the plot point PP is displayed in a window, and the chemical structure that is the key to the idea for researchers to analyze the correlation diagram CD.
The CC can be easily viewed on the same screen 13a, and it becomes possible to promote multi-faceted thinking and analysis of the compound without interrupting the series of flow of the thinking process of the researcher. In the above embodiment, the plot point PP and the closest straight line AL
The display color of can be variously changed other than the above.
Instead of the most approximate straight line AL displayed on the correlation diagram CD, the most approximate curve may be displayed. Along with the chemical structure CC displayed in a window by specifying the plot point PP, the compound name and other general data DG may be displayed. In the above-described embodiment, the database DB, the data table TD, and the correlation diagram CD are the types, the numbers, the contents, the expression methods, the arrangement order, the arrangement methods, or the display methods of the compounds and the data item names DH contained in these. Etc., the processing device 12
It is possible to appropriately change by changing the processing content of. The data table TD displayed based on various data read from the database DB can be in various formats other than those described above. Further, the display of the data table TD can be omitted. In the above-mentioned embodiment, the chemical structure data DS, the general data DG, the physical property data DM, and the data item name DH may be stored in the storage device 11 in any form. All or part of these data may be stored in the main storage device in the processing device 12. The screen 13a may display the name of the database DB, the operation mode of the display device 1, and other items together with the data table TD or the correlation diagram CD. In addition, file structure of compound data file 21 and data item name file 22, database DB structure, storage device
The configuration, the processing content, the processing order, and the like of the processing device 12, the processing device 12, or the display device 1 can be variously changed other than those described above.

【The invention's effect】

According to the inventions of claims 1 to 4, there is provided a compound data display method and device capable of assisting a multi-faceted thinking about a compound without interrupting a series of flow of a thinking process of a researcher. You can According to the invention of claim 3, the correspondence between the plotted points and the chemical structure can be easily known.

[Brief description of drawings]

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 a screen. FIG. 4, FIG. 4 is a diagram showing an example of a correlation diagram displayed on the screen, FIG. 5 is a diagram showing an example of a coordinate table, FIG. 6 is a flowchart showing the processing operation of correlation diagram display, and FIG. It is a flowchart which shows the processing operation of chemical structure display. In the figure, 1 is a display device 13a is a screen, 33 is a plot point designating means, 34 is a chemical structure data reading means, 35 is a chemical structure displaying means, DB is a database, DC is compound data, DS is chemical structure data, DM is Physical property data, CC is chemical structure, CD is correlation diagram, PP is plot point.

Claims (4)

[Claims] 1. Chemical structure data for a plurality of compounds,
And a database storing a plurality of physical property data of each compound for a plurality of compounds, and a correlation diagram relating to two designated physical properties is plotted based on the physical property data read from the database and displayed on the screen. In the method for displaying compound data of an apparatus configured as described above, by designating a plot point of the correlation diagram displayed on the screen, the chemical structure of the compound corresponding to the plot point is read from the database. A method for displaying compound data, comprising displaying on the screen based on the chemical structure data. 2. The method for displaying compound data according to claim 1, wherein the chemical structure is displayed in a window on the same screen on which the correlation diagram is displayed. 3. The method for displaying compound data according to claim 1 or 2, wherein when a plot point is designated, the display mode of the plot point is changed. 4. Chemical structure data for a plurality of compounds,
And a database storing a plurality of physical property data of each compound for a plurality of compounds, and a correlation diagram relating to two designated physical properties is plotted based on the physical property data read from the database and displayed on the screen. In the display device for compound data configured as described above, plot point designating means for designating plot points of the correlation diagram displayed on the screen, and chemical structure data of the compound corresponding to the designated plot points And a chemical structure data reading means for reading the chemical structure data from the database, and a chemical structure display means for displaying the chemical structure on the screen based on the read chemical structure data. apparatus.