JPH0465770A - System and device for displaying compound data - Google Patents

Abstract

PURPOSE:To effectively utilize space and to help diversified thinking on compounds by switching a mode for displaying compound data on a screen by a table format and a mode for arraying chemical structure data like a matrix and displaying the matrix array and displaying data on the screen by the selected mode. CONSTITUTION:The display system has the compound data table display mode for arraying the chemical structure data DS of each compound in the Y direction, arraying the general data DG of each chemical structure data DS in the X direction to display the compound data DC on the screen 13a by the table format and the structure table display mode for arraying and displaying the data DS in the X and Y directions like a matrix. The compound data are arrayed by a compound data table arraying means 32 and a structure table arraying means 33 and those modes are switched by a switching means 34 to be driven by an input from a switching input means 15.

Description

[Detailed Description of the Invention] [Summary] This invention relates to a method and device for displaying compound data consisting of a chemical structure and other general data about a compound, which does not require a large area and allows for effective use of space. The purpose of the present invention is to provide a method and device for displaying compound data that can assist researchers in multifaceted thinking about compounds without interrupting the flow of their thinking process, and to provide chemical structure data and - This is a display method for displaying compound data consisting of general data on a screen, in which chemical structure data for each compound is arranged in the X direction, and general data for each chemical structure data is arranged in the X direction perpendicular to the X direction. a compound data table display mode in which the compound data is arranged and displayed in a table format on the screen; and a structure in which chemical structure data for each compound is arranged in a matrix in the X direction and in the X direction and displayed on the screen. and a list display mode, and the display mode is configured to be switched between these display modes by a switching input means and displayed on the screen.

[Industrial application field]

The present invention relates to a method and apparatus for displaying compound data consisting of chemical structures and other general data about compounds.

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 general data of these compounds. If it were possible to easily organize such compound data and to re-edit the organized compound data, researchers would be able to spend more time on their original research work.

Therefore, it is easy to organize or edit compound data,
There is a desire for a display method and device for displaying organized compound data in a manner that is easy for researchers to view and helps researchers think.

[Conventional technology]

Conventionally, compound data was written in tabular form on a large sheet of paper in order to organize chemical structure data and general data other than chemical structure data, and to list a large amount of compound data. ing.

The compound data table created in this way is posted on the walls of the laboratory, and by listing it, researchers can think about the chemical structure of the compound, the relationships between various compounds, etc., and understand the properties of the compound. It is used for research such as discovery of new compounds.

[Problem to be solved by the invention]

However, the conventional method of writing compound data tables on large sheets of paper requires a large space to write the necessary information or to display the created tables, making it difficult to effectively utilize space in laboratories. It was a disadvantage.

Furthermore, with only compound data tables, researchers tend to think about compounds in only one direction: chemical structure and general data. Therefore, when researchers wanted to perform an overall comparative study of the chemical structures that were the key to their ideas, they had to visualize the individual chemical structures listed in the compound data table in their heads.

This obstructs the flow of the researcher's thought process, making it difficult to think about compounds from multiple perspectives.

In view of the above-mentioned problems, the present invention does not require a large space, making it possible to utilize space effectively, and also assists researchers in multifaceted thinking about compounds without interrupting their thinking process. The purpose of this invention is to provide a method and device for displaying compound data.

[Means to solve the problem]

In order to solve the above-mentioned problem, the display method according to the invention of claim 1 displays compound data DC consisting of chemical structure data DS and general data DG for a plurality of compounds on the screen 13a, as shown in FIG. A display method for displaying chemical structure data DS for each compound in the X direction, general data DC for each chemical structure data DS in the X direction perpendicular to the X direction, and displaying the compound data. A compound data table display mode in which DC is displayed in a table format on the screen 13a, and a structure list display in which chemical structure data DS for each compound are arranged in a matrix in the X direction and in the X direction and displayed on the screen 13a. These display modes are switched by the switching input means 15 and displayed on the screen 13a.

The display method according to the invention of claim 2 is characterized in that in the structure list display mode, designated general data DG is placed near each chemical structure data DS displayed on the screen 13a. The display device 1 stores a plurality of compound data files 21 in which compound data DC consisting of chemical structure data DS and general data DC about compounds are stored for each compound, and data item names DH corresponding to the compound data DC. a display device 13 having a screen 13a for displaying the compound data DC and the data item name DH;
The chemical structure data DS for each compound is arranged in the X direction, and the general data DG for each chemical structure data DS is
The compound data DC are arranged in the X direction perpendicular to the
a compound data table arranging means 32 for displaying the chemical structure data DS on the screen 13a in a table format; Structure list arrangement means 33 and compound data table arrangement means 32
and a switching means 34 for switching between the arrangement by the structure list arrangement means 33 and the arrangement by the structure list arrangement means 33.

The display device I according to the invention of claim 4 has a data item name DH.
and a general data item name specifying means 35 for specifying the general data DC of the specified data item name DH near each chemical structure data DS during arrangement by the structure list arrangement means 33. The data annotation arrangement means 36 is also provided.

[For production]

In the table display mode, the compound data DC is arranged by the compound data table arrangement means 32, and the data table TD in table format is displayed on the screen 13a.

In the structure list display mode, the compound data DC is arranged by the structure list arrangement means 33, and the structure list TS
is displayed on the screen 13a.

The switching means 34 operated by the input from the switching input means 15 switches between the table display mode and the structure list display mode, whereby the data table T
D and the structure list TS are switched and displayed on the screen 13a.

In the structure list display mode, the general data DG with the data item name DH specified by the data item name designating means 35 is additionally displayed near the chemical structure data DS by the general data annotation arrangement means 36.

〔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 reader 17, a processing device 12 using a microprocessor, a display device 213 having a screen 13a, a printer 14, an input device such as a keyboard 18, or a mouse 19. It is composed of 15 etc.
It 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 such as compound data DC and data item names DH.

A data table TD, a structure list TS, and other data and images, which will be described later, are displayed on the screen 13a of the display device 13.

The printer 14 prints the data table TD or the structure list TS, copies notes on the screen 13a, and so on.

From the input device 15, the data table TD is displayed on the screen 13a.
Alternatively, a command for displaying the structure list TS and other commands and data necessary for processing operations of the processing device 12 are input.

The display device 1 can be realized by, for example, a so-called work stage 5, a personal computer, or the like.

Next, the data processing operation 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 compound data DC consisting of chemical structure data DS and general data DC for each compound, and the data item name file 22 stores data item names corresponding to the compound data DC. This is a file that stores DH.

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 as a planar structural formula, three-dimensional structural formula, etc. on the screen 13a.

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

Data items of general data DC differ depending on the type of compound.

For example, if the compound is a drug, its foaming (Ge
neric na+me), drug code number (D
rugcode number), product name (Brand
naive), Manufacturer (manufacturer)
r), Therapeutic category
or, Mechanism, Administration, Salt,
Fragment, electron density (Ele
ctronic density), total energy (T
data items of the general data DG include tal energy, volume, and the like. In addition, the selection of data items and the name for displaying the data items (
The data item name DH) etc. can be changed in various ways depending on the purpose of creating the database DB, the field of use of the compound, the purpose of use, etc.

The data item name DH serves as a heading for each data of the general data DC and the chemical structure data DS, and specifically includes the ones exemplified above.

In addition, data item name DH regarding chemical structure data DS
is displayed as, for example, "Structure J rstructure , 1."

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 device 1, 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 display device 1 reads out all or a part of the database DB stored in the storage device 11 and displays it on the screen 13a according to a command from the input bag [15]. By specifying the list display mode, these can be switched and displayed on the screen 13a.

That is, in the table display mode, the processing device 1
2 displays the chemical structure data DS (structural formula) for each compound in the vertical direction on the screen 13a, and the general data DC and data item name DH for each chemical structure data DS in the horizontal direction. It is written into the memory 38 and displayed as a data table TD on the screen 13a.

In addition, in case the data 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, a data table TD written in the display memory 38, that is, displayed on the screen 13a. The data table TD to be displayed is configured to scroll and display only data at a designated position based on a scroll command from the input device 15.

In other words, one large data sheet 1-3D is virtually formed by all compound data DC and data item names DH included in one database DB,
A part of it is displayed on the screen 13a as a data table TD, and a part of it is displayed as a data sheet SD by scrolling.
All of them are now displayed. Note that even when scrolling, the chemical structure data DS and data item names DH are always displayed.

In the structure list display mode, the processing device 12 arranges the chemical structure data DS for each compound in a matrix in the horizontal and vertical directions, and displays the structure list T on the screen 13a.
Display as S.

In this case, by specifying one or more data item names DH using the input device 15, general data DC etc. of the specified data item name DH are additionally displayed as parameters near the chemical structure data DS.

Even in the structure list display mode, if the amount of chemical structure data DS and general data DG is large and it is not possible to display all of them on the screen 13a at the same time,
Similarly to the above, based on a scroll command from the input device 15, only the data at the designated position is scrolled and displayed.

In other words, in this case as well, one large structure list sheet SS is virtually formed by all the chemical structure data DS included in one database DB, and a part of it is displayed on the screen 13a as the structure list TS. At the same time, the entire structure list sheet SS is displayed by scrolling.

Therefore, in the embodiment shown in FIG. 1, a compound data table arrangement means 32 for displaying compound data DC and data item names DH as a data table TD on the screen 13a, and chemical structure data DS for each compound.
A structure list arrangement means 33 for displaying as a structure list TS on the screen 13a, a switching means 34 for switching between the arrangement by the compound data table arrangement means 32 and the arrangement by the structure list arrangement means 33, and the data item name DH are specified. The data item name DI (
A general data annotation arrangement means 36 is provided for additionally displaying the general data DG.

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

3 is a diagram showing an example of the data table TDI displayed on the screen 13a in the table display mode, FIG. 4 is a diagram showing an example of the structure list TSI displayed on the screen 13a in the structure list display mode, and FIG. The figure shows the structure list TS displayed on the screen 13a in the structure list display mode.
FIG. 2 is a diagram showing another example of No. 2;

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

In FIG. 3, on the screen 13a, the data number ND of the data is displayed in the horizontal direction at the top end and the vertical direction at the left end, and the data number ND is displayed in the horizontal direction at the bottom end and in the vertical direction at the right end. Alternatively, scroll bars SBH and SBV indicating the vertical scroll position are displayed. Data table TD1 is displayed inside these.

In the data table TDI, data item names DH with data numbers ND from 0 to 4 are displayed in the horizontal direction at the top, and chemical structure data DS with data numbers ND from O to 4 are shown in the vertical direction at the left end, corresponding to the intersection points of these data items. Each general data DG is in the position,
Each is arranged and displayed.

According to this data table TDI, chemical structure data D
For each compound indicated by S, the general data DC corresponding to the data item name DI (is displayed in a table format, so it is possible to list them, and
The general data DC of each compound can be easily compared for each data item name DH.

Compound data DC not displayed in the data table TDI can also be displayed in its entirety by scrolling in the horizontal or vertical direction according to a command from the input device 15.

Note that even when scrolling, the chemical structure data DS and data item name DH are always displayed.
It is easy to recognize what compound the displayed general data DG is about, or what data item name DH it is about.

However, data table TD due to table display mode
1. Since only a small part of the many chemical structures (chemical structure data DS) included in the compound data DC is displayed in one row, it is difficult to compare many chemical structures three-dimensionally with each other at the same time. Therefore, when the structure list display mode is specified using the input device 15, the structure list TSI shown in FIG. 4 is immediately displayed.

In FIG. 4, the structure list T displayed on the screen 13a
In S1, a large number of chemical structures are arranged in a matrix in the horizontal and vertical directions. Chemical structures not displayed in the structure list TSI can also be displayed in their entirety by scrolling horizontally or vertically in accordance with a command from the input device 15.

According to this structure list TSI, many chemical structures are displayed close together in a matrix, so it is possible to compare these many chemical structures simultaneously as a whole, and for compounds with specific properties, the chemical It is possible to perform overall examination or thinking based on the researcher's experience and knowledge, such as investigating whether there is any causal relationship between the structures.

Furthermore, since the table display mode and the structure list display mode can be quickly switched using the input device 15, the researcher's continuous flow of thought is not disturbed.

However, according to the structure list TSI, only the chemical structure is displayed, so there may be insufficient information for determining the properties of the compound. In that case, input device 1
When the data item name DH is specified by the command from 5,
-a Structure list TS2 in Figure 5 with data DG added
is displayed.

Note that the structure lists TSI and TS2 may be collectively referred to as the structure list TS.

In FIG. 5, in the structure list TS2, the designated data item name DH and its general data DC are additionally displayed as parameters below each chemical structure.

According to this structure list TS2, the general data DG required by researchers are displayed together with the chemical structures, so they can be comprehensively compared and studied.

In order to designate a data item name DH to be added to a chemical structure, a list of data item names DH is displayed in a sub-window using the input device 15, and a selection is made from the list. While the subwindow is being displayed, the specified data item name DH is highlighted. The data item name DH can be designated and added or changed at any time in the structure list display mode.

FIG. 6 is a flowchart showing an outline of display processing by the display device 1.

First, when the display mode is the table display mode (step #11L, the data table TD is displayed on the screen 13a (step #12).

When the display mode is the structure list display mode, the structure list TS is displayed on the screen 13a (step #13
).

If there is a specification for displaying additional notes (step #14),
The data item name DH is displayed in a subwindow on the screen 13a (step #15), from which the data item name DH is specified (step #16), and the general data DG of the specified data item name is in the vicinity of the chemical structure. (Step #17)
, is displayed on the screen 13a as a structure list TS (step #13).

According to the above embodiment, the table display mode and the structure list display mode can be quickly switched in response to a command from the input device 15, and the data table TD and the structure list table TS can be freely converted and displayed on the screen 13a. At the same time, the general data DC can be added and displayed as a parameter for the chemical structures in the structure list TS, and by realizing the free conversion of the display format using such chemical structures as the key, it is possible to display the chemical structures in the vertical and horizontal directions. It becomes possible to capture compound information and three-dimensional structural information, making it possible to grasp multifaceted information about compounds.

Therefore, it is possible to support multifaceted thinking about compounds without interrupting the flow of the researcher's thought process.

According to the above-described embodiment, the database DB formed by a large number of chemical structure data DS, general data DG, and data item names DH is displayed as a data sheet S on the screen 13a.
D, data table TD, structure list sheet SS, or structure list TS can be displayed, and even if these are too large to display in their entirety at the same time, they can all be displayed by a scroll command from the input device 15. can be displayed.

In addition, data sheet SD and structure list sheet S formed by all compound data DC and data item names DH
Since S is virtual, no matter how large it is, there is no need for a large space for displaying it as in the past, and space in a laboratory or the like can be used effectively.

Also, database DB, data sea) SD.

The data table TD, the structure list sheet SS, and the structure list TS are processed by the processing device 12 to determine the types, numbers, contents, expression methods, arrangement order, or arrangement method of the compounds and data item names DH contained therein. It can be changed as appropriate by changing the processing content of , and editing is extremely easy.

In the above embodiment, when displaying the parameters in the structure list TS, the data item name DH and the general data DC are displayed, but only the general data DG may be displayed as an additional note. Only one DH may be representatively displayed at the end of the screen 13a for each row.

In the above embodiment, the chemical structure data DS, general data DG, and 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 within the processing device 12.The screen 13a includes data sheets SD, structure list sheets SS, or databases DB as well as data tables TD or structure lists TS. The name of the display device 1, the operation mode of the display device 1, and other items may be displayed.

In the data table TD of the above embodiment, the data item names DH and the chemical structure data DS are displayed at the top or left end of the screen 13a, respectively, but the data item names DH may be arranged horizontally at the bottom or right end. , chemical structure data DS are arranged vertically, but the arrangement direction may be reversed.

In addition, the file configuration of the compound data file 21 and the data item name file 22, the arrangement of the data sheet SD or structure list sheet SS, the configuration of the database DB, the configuration of the storage device 11, the processing device 12, or the display device l, processing contents, The processing order and the like can be changed in various ways other than those described above.

〔Effect of the invention〕

According to the present invention, it is possible to make effective use of space because it does not require a large area, and it also does not interrupt the flow of the thinking process of researchers (it is possible to create compounds that can help researchers think about multifaceted compounds). A data display method and device can be provided.

[Brief explanation of the drawing]

FIG. 1 is a block diagram functionally showing the display device according to the present invention, FIG. 2 is a block diagram showing the system configuration of the display device according to the present invention, and FIG. 3 is data displayed on the screen in table display mode. Figure 4 shows an example of a structure list displayed on the screen in the structure list display mode. Figure 5 shows another example of the structure list displayed on the screen in the structure list display mode. FIG. 6, which is a diagram showing an example, is a flowchart showing an outline of display processing by the display device. In the figure, 1 is a display device, 13 is a display device, 13a is a screen, 15 is an input device (switching input means), 21 is a compound data file, 22 is a data item name file, 32 is a compound data table arrangement means, and 33 is a Structure list arrangement means, 34 is a switching means, 35 is a data item name specification means, 36 is a general data annotation arrangement means, DS is chemical structure data, DC is general data, DH is data item name, DC is compound data, TD, TDI is a data table, and TS, TSI, and TS2 are structure lists. 15 Manually operated device Figure 2 of the professional and technical drawing showing the system configuration of the display device according to the present invention Agent Patent attorney Sada Igeta

Claims (4)

[Claims] (1) Chemical structure data (DS) for multiple compounds
and compound data (DC) consisting of general data (DG)
is a display method for displaying on a screen (13a), chemical structure data (DS) for each compound are arranged in the Y direction, and general data (DG) for each chemical structure data (DS) are arranged in the Y direction. a compound data table display mode in which the compound data (DC) is arranged in a table format on the screen (13a) in the X direction perpendicular to the The screen (13a) is arranged in a matrix in the direction of
A display method for compound data, characterized in that the structure list display mode is displayed on the screen (13a), and these display modes are switched by a switching input means (15) and displayed on the screen (13a). (2) In the structure list display mode, the screen (1
3a) The compound data display method according to claim 1, wherein specified general data (DG) is additionally displayed near each chemical structure data (DS) displayed above. (3) Multiple compound data files (21) that store compound data (DC) consisting of chemical structure data (DS) and general data (DG) for each compound, and files corresponding to the compound data (DC). Data item name (D
A data item name file (22) that stores the compound data (DC) and the data item name (DH
) and a display device (13) having a screen (13a) for displaying chemical structure data (DS) for each compound arranged in the Y direction and general data (DG) for each chemical structure data (DS). are arranged in the X direction perpendicular to the Y direction, and the compound data (DC) is displayed on the screen (13
a) Compound data table arrangement means (32) for displaying in a table format on the screen (13a), and chemical structure data (DS) for each compound arranged in a matrix in the X direction and the Y direction;
structure list arranging means (33) for displaying on the top; and switching means (34) for switching between the arrangement by the compound data table arranging means (32) and the arrangement by the structure list arranging means (33). A compound data display device characterized by: (4) When the data item name designation means (35) specifies the data item name (DH) and the structure list arrangement means (33) performs the arrangement, the general data (DG) of the specified data item name DH is 4. The compound data display device according to claim 3, further comprising general data annotation arrangement means (36) for displaying an additional annotation near each chemical structure data (DS).