JPS62192851A - Superposing system for original drawing model of compound - Google Patents

Abstract

PURPOSE:To display stereoscopically and direct-visually how plural pieces of atoms are combined, by deriving the volume of a part on which original drawing models of two compounds are superposed. CONSTITUTION:A point is generated in the volume of an atom A by using a random number generator 14. In this case, it is necessary to prepare three pieces of random numbers of the minimum value '0' and the maximum value '1'. That is to say, they are used for radial (r), angle theta, and angle phi. In this regard, a coordinate value for the radius (r) uses a value multiplying the value of an output of the random number generator 14 by the radius of the atom A, by using a value stored in a memory device 13 extracted from a data base 17, by a converting means 18. In general, when the atom A and an atom B are superposed, whenever one piece of point is generated in the volume of the atom A by using a random number table, whether its point is a part superposed with the atom B or not is checked by a deciding means 15.

Description

[Detailed Description of the Invention] [Summary] The original models of two compounds are superimposed, and the volume of the overlapped portion is calculated by a volume calculation method using a random number table to quantitatively determine the overlapped portion.

[Industrial application field]

The present invention relates to a method for superimposing original models of two compounds, which quantitatively determines the volume of the overlapping portion of the original models of two compounds.

[Conventional technology]

The original model of a compound is a diagram that three-dimensionally and directly displays how the plurality of atoms constituting the compound are combined and configured.

In the field of molecular design, it is extremely important to investigate the degree of overlap between two types of compounds.

For example, it is well known that if a compound is found whose original model closely overlaps with the original model of a compound that exhibits the same medicinal efficacy, there is a high probability that this compound will exhibit the same medicinal efficacy.

Therefore, it is important to find a compound that has an original model that overlaps (well matches) with the original model of the compound, but conventionally it is difficult to create the original model itself, so a skeleton diagram (line drawing) or Ball, stay, and seven-dimensional diagrams (ball line drawings) were used.

FIG. 3 is a diagram illustrating an example of a conventional method using a skeleton diagram.

In FIG. 3, the solid line is a skeleton diagram of one compound, and the dotted line is a skeleton diagram of another compound.

In this case, the extent to which two three-dimensional skeleton diagrams overlap on the screen of a display device is checked.Usually, arbitrary points or lines on the two skeleton diagrams are overlapped, and then the extent to which both skeleton diagrams overlap is checked.

FIG. 4 is a diagram showing a superimposition method using an original model.

Various programs have been developed to perform the process of superimposing two skeleton diagrams on the screen of a display device. Among these programs, for example, MDL (mo
COMPAR developed by General Design (11mlted) is famous and widely used.

[Problem that the invention seeks to solve]

However, the conventional method described above employs a method in which the skeleton diagrams are superimposed and the results are judged visually, which has the drawback of being incomplete and prone to errors.

In addition, when using the original drawing model, there is a drawback that when the structure becomes complex, it is very difficult to visually judge the structure.

[Means for solving problems]

The above problem is solved, as shown in FIG. 1, by a random number generator 14, a conversion means 18 for positioning a coordinate point using a set of generated random numbers, a determining means 15 for determining a coordinate point, and a random number generator 14, a determining means 15 for determining a coordinate point, and a random number generator 14, a converting means 18 for positioning a coordinate point using a set of generated random numbers, and a determining means 15 for determining a coordinate point. A device comprising a counting means 16 for counting, a means 12 for instructing the generation of a predetermined number of random numbers and calculating the ratio of the number of sets counted by the counting means 16 to the total number of sets of generated random numbers, It is equipped with a database 17 constructed from the constituent attributes of compounds composed of a plurality of atoms, superimposes the original model of two compounds, and generates a random number generator 14.
A set of random numbers from is converted into a coordinate point between each atom extracted from a compound having a predetermined atomic configuration by a converting means 18, and the number of coordinate points for each atom is counted by eliminating the overlapping portion between each atom by a determining means 15. The means 16 counts and calculates the ratio of the generated random numbers to the total number of generated pairs, multiplies the ratio by a value that becomes a predetermined unit system, the coordinate point is a volume position on the three-dimensional surface, and the The unit system is determined by calculating the volume of the overlapping portion of the original models of the two compounds using a volume calculation device for the compound.

[Effect]

In the present invention, two compounds represented by graphical models are superimposed, and the volume of the overlapping portion is calculated to check the extent of the overlap, which has the great effect of allowing accurate comparison.

〔Example〕

In the present invention, the skeleton diagram (
Instead of using line drawings) or ball/stick diagrams (ball line drawings), use the original model.

As this original model, it is desirable to use an original model created by the 1 Yen Compound Structure Representation Method, which our company has already applied for a patent, but this is not necessarily the case.

The original models of the two compounds are superimposed on the screen of a display device using the above-mentioned COM P A R or the like.

In the present invention, unlike the conventional method, a method of visually inspecting the degree of overlapping is not used, but a method described below is adopted in which the volume of the overlapping portion of solid compounds is determined to determine the degree of overlapping.

FIG. 1 is a diagram showing an embodiment of the present invention.

FIG. 2 is a diagram showing whether a point within an atom overlaps with another atom.

In the figure, 12 is a processor, 13 is a storage device, 14 is a random number generator, 15 is a determining means, 16 is a counting means, 17 is a database storing the composition of compounds and their attributes, etc.;
is a conversion means.

Note that the storage device 13 stores an attribute expansion table for one compound α8 stored in the database 17.

This compound α is composed of multiple atoms, and the compound α
, are shown in the attribute expansion table stored in the storage device 13 of FIG.

A random number generator 14 is used to generate points within the volume to atoms. In this case, the random number generator 14 needs to prepare three random numbers with a minimum value of O and a maximum value of 1. That is, the radius r
, for angle θ, and for angle φ. The coordinate value for the radius r is the value obtained by multiplying the output value of the random number generator 14 by the radius of the atom using the value in the table stored in the storage device 13 extracted from the data-17 by the conversion means 1B. do.

The larger the total number of points N3 is, the more accurate it is, and the volume of one point generated within the volume of the atom is 1/N3 of the volume of the atom A, ■3.

Note that Va=4πr, 3/3, where r is the radius of the atom A.

Generally, when atoms A and B overlap, each time a point is generated within the volume of the atom using random numbers, it is determined whether or not that point overlaps with atom B. The determination means 15 checks the point, and if it does not overlap with atom B, that point is counted, and if it overlaps with atom B, it is not counted.

The determining means 15 determines the distance RQ a b between the point P generated inside the atom and the center B0 of the atom B, as shown in FIG. 2, and when this distance qab is smaller than the radius 17b of the atom B, They overlap, and when the radius of atom B is larger than r, they do not overlap. Furthermore, when they are equal, they are touching.

Such a procedure is repeated N1 times, and the count at the time of completion is set as nl.

The volume of one point within the volume to an atom is V,/N.

Therefore, the volume Va of atom A that does not overlap with atom B
t is expressed by the following formula.

Therefore, the volume V1 of the portion overlapping with the atom B in the volume of the atom is expressed by the following formula.

By repeating such a procedure, it becomes possible to quantitatively calculate the volume of the overlapping portion of two compounds.

In addition, when visually observing the overlap of two compounds on the display screen, if the original model of one compound is colored yellow, and the original model of the other compound is colored red, the overlapped part of the two compounds can be clearly seen due to the difference in color. can be identified.

〔Effect of the invention〕

As explained in detail above, according to the present invention, two original models can be superimposed and the volume of the superimposed part can be quantitatively calculated, making it possible to perform processing with higher accuracy than conventional methods. There are great effects that can be achieved.

[Brief explanation of drawings]

FIG. 1 is a diagram showing an embodiment of the present invention. FIG. 2 is a diagram showing whether a point within an atom overlaps with another atom. FIG. 3 is a diagram illustrating an example of a conventional method using a skeleton diagram. FIG. 4 is a diagram showing a superposition method using a graphic model. In the figure, 12 is a processor, 13 is a storage device, 14 is a random number generator, 15 is a determining means, 16 is a counting means, 17 is a database storing the composition of compounds and their attributes, etc.;
is a conversion means. Second trouble frs'5ffijl! 1ffil”yo5 th# h
i5$28. K'IJ Rin l/M

Claims (1)

[Claims] Random number generator (14), conversion means (18) for positioning a coordinate point using a set of generated random numbers, determination means (18) for determining a coordinate point (
15), a counting means (16) for counting the sets of random numbers that satisfy the above-mentioned determination condition; and a counting means (16) for instructing the generation of a predetermined number of random numbers and counting the total number of sets of random numbers generated.
The device is equipped with a means (12) for calculating the ratio between the number of pairs counted by the number of pairs, and is equipped with a database (17) constructed from the constituent attributes of compounds composed of a plurality of atoms, The original model is superimposed, a set of random numbers from the random number generator (14) is converted by the conversion means (18) into coordinate points between each atom extracted from a compound having a predetermined atomic configuration, and the superposition between each atom is The counting means (16) counts the number of coordinate points for each atom whose part has been eliminated by the determining means (15), calculates the ratio of the generated random numbers to the total number of pairs of generated random numbers, and calculates the ratio with a predetermined unit system. The coordinate point is a volume position on a three-dimensional surface, and the unit system is volume. Calculate the volume of the overlapping portion of the original model of the two compounds using a compound volume calculation device. A method for superimposing original models of compounds, which is characterized by the following.