JPS6272027A - Retrieval processing method for chemical substance structure - Google Patents

Abstract

PURPOSE:To retrieve a specific substance by utilizing chemical reaction information by extracting information on a chemical substance which satisfies retrieval condition including condition regarding at least one node and/or at least one bond between nodes on the basis of the imaginary transition structure of chemical reaction and/or a bond table. CONSTITUTION:When a bond between nodes is present in only a starting substance, a chemical substance which satisfies the retrieval condition regarding the structure of a material is extracted from a data base where numbers of pieces of chemical reaction information are recorded and stored as an imaginary transition structure and/or bond table which is classified by three kinds consisting of bonds present only in a product substance and bonds present in the both in common, thereby obtaining information on a target chemical substance. An information file regarding chemical reaction which is used as the data base is recorded and stored in a computer as the imaginary transition structure and/or bond table. In concrete, the imaginary transition structure of the reaction in which the hydrolysis of ethyl acetate is caused with hydrochloric acid is expressed by, for example, a formula.

Description

DETAILED DESCRIPTION OF THE INVENTION [Field of the Invention] The present invention relates to a method for searching and processing chemical substance structures, and more particularly, to a method for searching and processing compound structures based on stored chemical reaction information. It is something.

[Technical Background of the Invention] In recent years, with the development of computers, various methods for recording structural information of chemical substances, especially organic compounds, have been proposed and are being used. A huge amount of organic compounds and organic chemical reactions have been researched and elucidated to date, but it is possible to effectively use this known information to quickly search for known chemical substances or chemical reactions. Furthermore, it is desired to find a method for synthesizing new substances having desired properties. To this end, instead of using conventional chemical structural formulas, which are easy for engineers to grasp their structural characteristics, as a form of representation of chemical substances and chemical reactions, it is necessary to use formulas that can be processed by computers (i.e., can be ) is required to develop and utilize forms of expression.

The method for recording chemical substances is W L N (Wisw
Typical methods include linear notation methods such as esser Linear Notation (Esser Linear Notation) and methods using join tables.
, R, Heller, R,j, Feldmann,
E. Hyde (Eds): Computer Rep.
resentati.

n and Manipulation of Che
mical Information” (john W.
iley and 5ons, New York,
+974) [Wiebke, Heller, Feltman, Hyde (eds.): [Computer Representation and Handling of Chemical Information] (John Wiley and Sons)]. A connection table is a table that lists the type of each atom in the structural formula of a chemical substance, the atom to which it is bonded, and the type of bond. It has the advantage of being able to search for chemical substances on an atomic basis.

In addition, methods for recording information regarding structural changes (chemical reactions) of chemical substances have also been proposed, but so far no satisfactory expression method is known.
There is a method of recording information regarding chemical reactions using a reaction code, which is specifically described by J. Vallg, 0.
5cheiner: ”Chemical Infor
ation Systems”, E, Ash, E.
Hyde (Eds), (Elfis) larwood
Limlted, 1975) p, 241-
258 [Method described in Barr, Shina 12 "Chemical Information Systems", Asch, Hyde ed. (Ellis Ken Horewood)], M. A. Lobeck, An.
gew, Cbern, Intern.

The method described in Ed, Engl., 9.578 (1970) [Robeck, International Edition in English] and H, J, Z, Iegler, J, Ch.
ew, Inf, Coaput.

Sci., 19.141 (1979) [Ziegler, Journal of Chemical Information Ant-Commutational Science]. This method has a drawback in that it cannot record new chemical reactions when they are discovered, since the viewpoint of chemical reaction expression is fixed. Another drawback is that structural information on chemical substances and information on changes thereof are recorded in separate formats, making it impossible to perform effective information retrieval.

Separately, a recording method devised from the standpoint of designing synthetic routes for chemical substances is also known. For example, E, J, Cor
ey, R.D., Cramer, W.J., Howe;
J, Am, Chem, Sac,, 94.44
0 (1972) [D-Li, Kramer, Houe, Journal of American φ Chemical Society 4]
, 1. Ugi, J., Bauer, J., Braud.
t.

J, Fr1edrich, J, Gasteiger,
L, Jochua+, W, 5chubert, A
ngew, Chew, Intern, Ed, E
ngl,, 18.111 (1979) [Ugi, Pauer, Braut, Friedrich, Gasteiger, Jochum, Schubert, Angewante-Hiemi.
There is a method described in the International Edition No. in English. However, this method is not suitable for recording individual chemical reactions.

Hitherto, searches for desired compounds have been carried out based on chemical substance information (chemical substance files) recorded and stored using the various forms of expression as described above. That is, attempts have been made to register structural information regarding a large number of chemical substances in a computer in advance, and to efficiently detect compounds having a specific partial structure in a short period of time.

For example, from hundreds of thousands to millions of compound files,
First, screening is performed using characteristic substructures of about a few details, and then an atom-bond tracing method (atom by bond tracking method) is used.
atom) to finally detect a compound having the partial structure.

In this compound structure search system, the specific substructure that is the search condition is manually entered into the computer, and the detected target compound is output in the form of a structural formula or three-dimensional structural diagram whose chemical name is commonly used. It is desirable to be able to search within a computer based on input conditions using an atom by ato method using a join table.
Moreover, the registration and accumulation of a huge amount of information, which is preferably done by m-search, can be done by using an expression format that allows a wide variety of compound structures to be easily registered and stored without occupying a large memory capacity. It is required to be able to easily convert between a representation form that can be processed by a computer and a structural diagram related to input/output.

[Summary of the Invention] An object of the present invention is to provide a novel processing method for searching for a specific chemical substance using chemical reaction information.

The present invention also provides a processing method for searching for information on the structure of a chemical substance based on chemical reaction information in an expression form that can be processed by a computer, and displaying and recording it in the form of a structural formula or three-dimensional structural diagram. This is also its purpose.

That is, the present invention is a method for searching and processing the structure of a chemical substance based on information regarding a large number of chemical reactions that produce at least one product substance from at least one starting material, the information regarding the chemical reactions being topologically Between the superimposed structure of the starting material and the structure of the product (1)
The bond between nodes that exists in common in the starting material and the product material, (2) the bond between nodes that exists only in the starting material, and (3) the bond between nodes that exists only in the product material are respectively expressed separately. given as a connection table containing information about the imaginary transition structure and/or the connections and nodes between these mates, and for a search condition that includes a condition regarding at least one node and/or at least one connection between nodes. The present invention provides a chemical substance structure search processing method characterized in that information regarding chemical substances that satisfy the search conditions is extracted based on an imaginary transition structure and/or a bond table of the chemical reaction.

According to the method of the present invention, a vast amount of chemical reaction information recorded and stored (registered) as imaginary transition structures and/or bonding tables is used to perform suitable processing based on input conditions. information about chemicals can be automatically retrieved.

In the present invention, an imaginary transition structure (imaginary tr
Ansition 5 structures (hereinafter abbreviated as ITS) is a structural change of a substance involved in a chemical reaction that includes (1) bonds that exist only in the starting material, (
A one-dimensional or three-dimensional structural diagram (figure) that is differentiated into three types: 2) bonds that exist only in the product, and (3) bonds that exist in common in both. This structural diagram can represent chemical reactions in a form that is visually familiar to engineers and easy to understand, in accordance with conventional structural formulas and three-dimensional structural diagrams of compounds.

In addition, a connection table is a simple and clear list of combinations such as the types of nodes in a chemical reaction, the partner nodes that connect to the nodes, and the connections between these nodes expressed in the above three types. This combination table allows chemical reaction information to be stored on a recording medium without requiring a large capacity.

In particular, by using a bond table as a registration form, information can be easily processed by a computer, and chemical reactions can be registered easily.
Management becomes easier.

In the L2 imaginary transition structure and bond table, chemical reactions are basically nodes (nodes) consisting of atoms, atomic groups, etc.
It is expressed in a simple way about the bonds between and 7-does, and the bonds between nodes in the reaction system are expressed by distinguishing them into the above three types. Therefore, the imaginary transition structure and bond table registered in the computer contain information not only about chemical reactions but also about the chemical substances involved in the reaction (starting materials and products of the reaction). To this end, by using this imaginary transition structure and/or bond table and performing a process consisting of screening or comparison based on search conditions such as substance structure, it is possible to extract only information regarding the target chemical substance. .

Furthermore, according to the method of the present invention, chemical substances that have a specific partial structure in chemical substances in common can be extracted using a specific partial structure in chemical substances as a search condition. In the field of chemistry, it has been empirically known and theoretically confirmed that substances that share a certain partial structure exhibit common physical properties and reaction characteristics. In order to detect compounds, it is required to search for more compounds that have a specific partial structure in common. In the present invention, a search based on the partial structure of a compound (substructure search) can be easily and efficiently performed using the above-mentioned imaginary transition structure and/or bond table.

In particular, it is possible to search for a target compound at the atomic center using a bond table based on search conditions related to a substructure input via graphics etc. in the form of a structural formula that engineers are accustomed to using. I can do it. Further, the searched target compound can be displayed and recorded as a two-dimensional or three-dimensional figure via an imaginary transition structure.

Furthermore, by performing various processing on the chemical reaction information expressed in the imaginary transition structure and/or the bond table, we can obtain reaction structures that represent bond changes specific to the reaction, ring structures specific to ring-opening and ring-closing reactions, etc. can be extracted and registered in the computer as different types of reaction information, making it possible to proceed with the search even more efficiently using these additional information files. Also, individual? Not only the gray area but also multiple consecutive reactions (multi-step reactions) can be expressed together in one imaginary transition structure and/or bonding table.
It is possible to capture the compound of interest during any intermediate reaction or series of synthetic reactions. In other words, not only the structure but also the reaction characteristics can be widely and meaningfully extracted as information regarding the target compound.

Information about the chemical of interest can be obtained in the form of a computer-processable bonding table or in the form of a structural formula or three-dimensional diagram that is easily understood visually by the engineer, and the information obtained can be displayed on a blank sheet of paper. It can be recorded on a computer, displayed on a screen such as a cathode ray tube, or even saved on a suitable recording medium.

Information on chemical substances can be searched quickly and efficiently based on registered reaction information, reducing the time required for information collection and investigation in individual research by engineers. By increasing the density of information obtained, research can proceed efficiently.

In addition to these advantages, the method of the present invention enables investigation of structure-activity relationships of chemical substances, automatic structure determination of unknown compounds, and investigation of reaction mechanisms and reaction products when complex compounds are reacted under certain conditions. Prediction of things (iechanis)
tic evaluation of organic
react 1on) etc. can also be performed at the same time. Furthermore, the information obtained can be used to analyze the structure of chemical substances, which is highly requested by engineers involved in drug manufacturing, etc.
molecular modeling,
Organic synthesis route design (heuristic analyzes
is qf organic 5 synthesis)
It can be advantageously applied to, etc.

C Structure of the Invention] In the chemical substance structure search processing method (chemical substance structure search system) of the present invention, the bonds between nodes are divided into bonds that exist only in the starting material, bonds that exist only in the product material, and bonds that are common to both. Using a database of imaginary transition structures and/or a large number of chemical reaction information recorded and stored as bond tables, which are divided into three types of bonds that exist in An operation is performed to extract the chemical substance, thereby obtaining information regarding the target chemical substance.

In the search processing method of the present invention, an information file regarding chemical reactions used as a database is recorded and stored in a computer as an imaginary transition structure and/or a bonding table.
registered).

Specifically, the reaction will be explained by taking as an example a reaction in which ethyl acetate is hydrolyzed with hydrochloric acid.

This chemical reaction is CH3COOCH2CH3+ H20+ HC1→CH
3COOH+ CH3CH20H+ H0 sentence (reaction formula l
). The imaginary transition structure (ITS) of the reaction can be expressed, for example, as follows.

Here, 1) the symbol - represents a bond that exists in common in the starting material and the product, 11) the symbol represents a bond that exists only in the starting material, and 1ii) the symbol ... represents a bond that exists in common in the starting material and the product. It represents a bond that exists only in matter.

That is, the imaginary transition structure (ITS) is the starting material 41
By topologically superimposing the structure and the structure of the generated substance,
It refers to a two-dimensional or three-dimensional structure in which the bonds between each node are differentiated into the three types of i) to 1ii) above, and the term "topologically superimposed" specifically refers to the nodes appearing in the structure of the starting material. This refers to combining these structures into one by matching the nodes that appear in the structures of the generated substances.

In the imaginary transition structure (ITS) according to the present invention.

The nodes of substances involved in chemical reactions may be expressed using atoms included in the filament (starting material group) and the production system (product material group), or may be expressed using methyl groups [node (1) above]. , (5) ], and may be represented by an atomic group unit such as a functional group such as a methylene group [above node (4)]. Further, when expressing a chemical reaction, some nodes appearing in the yarn and the production system may be omitted.

Furthermore, the distinction between the three types of bonds is not limited to the display using symbols such as 1) to 111) above; for example, the display using simple characters such as numbers (l, 2, 3), or color (black , red, green) can be determined by the user using their five senses.

Any means may be used as long as it can be processed by a computer.

Hereinafter, in the present invention, i) a bond common to the starting material and the product material (symbol ~) is referred to as "1 colorless bond", ii) a bond (in the symbol) that exists only in the starting material is referred to as "r double bond", 1ii) The bond (symbol...) that exists only in the generated substance is called the incoming bond 1, and the heavy bond and incoming bond are collectively called the r-colored bond J.

Specifically, Table 1 summarizes the types of bonds that appear in the imaginary transition structure in the present invention. Note that in Table 1, the horizontal numbers mean indicators of the inflow and outflow of bonds.

In Table 1, for example, the bond represented by the symbol "...J" is a single 1n-bond and can be represented by a pair of numbers (0+1).

Here, 0 means that no bond exists in the original system before the reaction, and +1 means that a single bond is present in the product system after the reaction. Similarly, the bond represented by f + J is a single out-bond bond.
nd ) and is expressed as (11), which means that a single bond exists in the original system before the reaction, but the single bond disappears in the product system after the reaction. In addition, the bond represented by (2 to l) is a hanging double bond (double bon
d 5iB17 cleaved), and is represented by "=".

In this way, the type of bond is also a pair of numbers: (a, b)
[where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in the chemical reaction], and in this case, the bond multiplicity is 2 or more. Even if there is, it can be written concisely. Note that in the notation (a, b), the comma (,) may be omitted. Also, according to this notation, chemistry Particularly preferred for recording reactions.

Chemical reactions can also be represented as connection tables containing information about each mate, the binding partner nodes that bind to the mate, and the bonds between the nodes.

Table 2 shows a bonding table for the hydrolysis reaction of the above ester. Note that the bonding table also includes information regarding the two-dimensional coordinates (xy coordinates) of each node.

As shown in Table 2, the bond table includes all nodes and their two-dimensional coordinates (nodes ( 1) is a list in which all nodes connected to each node and the types of connections between these nodes are listed in order of node number.

Note that it is possible to create a bonding table based on the imaginary transition structure of a reaction, and conversely, if the bonding table contains position information of each node, it is possible to create an imaginary transition structure from the bonding table. . In other words, it can be said that the imaginary transition structure and the bond table are two sides of the same coin as a form of registration and display of chemical reaction information.

The connection table may also include input information regarding the position coordinates of each node as described above, and the imaginary transition structure and/or the connection table may include additional information as desired.
Information regarding the charge and stereochemistry of each node; various physical property values and spectral information of the chemical substances involved in the reaction; and the enthalpy, temperature, time of the reaction, the catalyst used,
Information regarding the atmosphere, reaction phase, reaction yield, presence or absence of by-products, etc. may be recorded.Furthermore, the imaginary transition structure and/or bond table facilitates the accumulation, management, and retrieval of chemical reaction information. In order to do so, reaction names, reaction numbers, etc. may be attached to each row.

The registration of the imaginary transition structure and/or the connection table in the computer is the main culprit in the computer. ! This may be done by recording and saving in the J device, or by recording and saving via a suitable recording medium (magnetic disk, optical disk, magnetic tape, etc.).

In addition, the registered imaginary transition structure and/or connection table is
It can be recorded on various recording materials such as plain paper using an appropriate recording device, or it can be displayed (graphic display) on a color cathode ray tube connected to a computer or electronic equipment.

For details on the expression form of chemical reactions and the registration and accumulation method of reaction information,
No. 45 and Japanese Patent Application No. 60-180875.

Using information files about a large number of chemical reactions registered in the computer in the form of imaginary transition structures and/or bonding tables in this way, information about a specific chemical substance is extracted by the method described below. .

First, screening is performed based on the input search conditions.

The search condition includes a structural condition regarding at least one node and/or a connection between at least one node. As an example, aliphatic hydrocarbons with 12 carbon atoms (C
l3), a compound containing a -C=N- bond, and the like. That is, it may be a part (characteristic part) or the entire structure of the target chemical substance.

Input may be in the form of a conventional chemical structural formula, the above-mentioned bond table, or a combination thereof. Even if the input is in the form of a structural formula, it can be automatically converted into a computer-processable connection table form by computer processing based on the structural conditions, which is a preferred method.

At this time, in order to reduce the efficiency of screening, nodes may be composed only of atomic groups, or even simplified letters and symbols (HA = halogen, MT = metal) can be used to represent mates and bonding species. conditions such as aromaticity and heterocycle may be added. In addition, if there are multiple possibilities for the type of atom or the position of a substituent, a so-called Markush expression (for example, You can also add conditions such as: Furthermore, in addition to the chemical structure, it is also possible to add conditions such as various physical properties, reaction characteristics, charge, and steric characteristics (three-dimensional relative position of each node).

Input is performed using character terminals such as regular teletypewriters and chemical typewriters designed to draw chemical structural formulas; and graphic terminals that use keyboards, joysticks, light pens, etc. be able to. The latter image terminal is easy to use in that it can draw two-dimensional figures directly on a graphic display. No matter which terminal you use, you can input in the form of a question, and if you want to set many types of search conditions, you can use the regular pool performance '11 (
AND, OR, NOT) can be used.

For these search conditions, among the chemical reaction information registered as imaginary transition structures and/or bonding tables, chemical substances involved in the reaction (i.e., starting materials and produced substances) are the direct targets of the search. Become.

Taking the hydrolysis reaction of ester E as an example, the starting material for the reaction is an incoming bond (symbol...
By ignoring the .) and considering it as non-bonding, and by ignoring the outgoing bond (symbol +) from ITSI and considering it as non-bonding, the following structural formulas are derived, respectively.

The following margin is Keigo. The structure of the resulting substance is derived as a three-dimensional structural diagram.

Further, from the reaction bond table, a bond table regarding starting materials and product materials can be derived by the method described below.

For example, the bonds between nodes are represented by a pair of numbers (a, b) as shown in Table 2, where a is an integer representing the bond multiplicity in the starting material and b is the change in bond multiplicity in the chemical reaction. is an integer representing ], the starting material is obtained by considering the multiplicity of connections between each node as a, and the product material is obtained by considering the multiplicity of connections between each node as a+b. , respectively.

Specifically, when performing screening, such conditions are set for the imaginary transition structure and/or the connecting table that serves as a database, and then an operation is performed to search for chemical substances that satisfy the above search conditions.

Alternatively, in advance, an operation of extracting the yarn and the generation system from the ITS and/or the connection table [respectively, projection to the yarn
rtingstage, abbreviated as P S), projection to the T generation system]
product stage (abbreviated as PP)], and the information on the obtained starting materials and product materials may be separately registered in the computer as chemical substance files.

When registering chemical substance information, the ITS may be recorded together with the structural diagram of the yarn and production system, or the structural diagram and/or the structural diagram may be recorded to facilitate the accumulation and retrieval of information.
Alternatively, a substance number or substance name may be assigned to each bond table.

Details of PS and PP operations are described in the specification of Japanese Patent Application No. 1986 filed on August 22, 1986 by the present applicant.

In this way, only chemical substances that satisfy the search conditions are detected for the starting materials and products of the reaction. In terms of computer processing capabilities, the search is preferably based on a join table. In particular, atom b7
It is preferable to be able to search with toa+.

If a large number of chemical substances have been detected, by repeating the same operation again, it is possible to screen for substances that are even more suitable for the purpose.

Alternatively, as a second screening, typical partial structures are coded and this structural code (fragment code) is used to perform group-bond tracking methods.
You may also perform a search similar to "by group".

Alternatively, in order to facilitate screening, extract the ring structure from the ITS and/or bond table of the above reaction in advance, and register the information about the obtained ring structure in the computer as a separate ring structure file. This file may be used for primary screening.

Here, the ring structure refers to a cyclic structure that appears in ITS, and indicates an expression specific to a reaction.

Ring structures involved in chemical reactions can be roughly divided into the following five types.

(I) ring of ring open
ng) The ring-opening ring refers to a ring structure that contains only one outgoing bond, and all remaining bonds are colorless bonds, and is compatible with the ring-opening reaction. Therefore, the starting material in a reaction exhibiting an open ring has a ring structure.

(II) Ring of ring c
levage) A ring cleavage ring refers to a ring structure that contains two or more out bonds and all remaining bonds are colorless bonds. Thus, the starting materials in reactions that exhibit ring cleavage have a ring structure.

(m) ring of ring closure
re) Ring closure refers to a ring structure that includes one incoming bond and all remaining bonds are colorless bonds, and corresponds to a ring closure reaction. Therefore, the product product in a reaction exhibiting a closed ring has a ring structure.

(IV) ring of ring fo
rIlation) A ring-forming ring refers to a ring structure containing two or more incoming bonds, and all remaining bonds are colorless bonds. Therefore, the product substance in a reaction exhibiting a ring-forming ring has a ring structure.

(V) ring of rearrangement
ment) A rearranged ring refers to a ring structure in which the ring structure includes one outbound bond and one inbound bond, and all remaining bonds are colorless bonds.

Specifically, the explanation will be given using an example of an open ring.

For example, in the ester hydrolysis reaction represented by Reaction Formula 2 below, →HO2C(CH2), C0OH +C2H,OH (Reaction Formula 2) ITS is represented as follows.

(14) H(7) (!]) (20)+ First, from ITS2, among all the colorless and colored bonds, the part where the bonds are connected in a ring to form one ring is recognized and detected. do.

The obtained ring structure (Ring 1) is a six-membered ring consisting of one out bond and five colorless bonds, and is an open ring.

This opening fence is also It can be expressed as a character string.

The ring structure can also be extracted directly from the reaction bond table.

The above five types of ring structures are, for example, the above (a).

b) Using the notation, it can be classified as follows.

Colorless and colored bonds each have the following conditions: i) Colorless bond: a≠0, a+b≠0 11) Outbound bond: a≠0, b=o.

a+b20111) Large bond: Since a=0, b≠0, a+b≠0, the structure is classified as shown in Table 3 below. In Table 3, the ring is n-membered El (n is a positive integer), and m is a positive integer in the range of 2≦m<n.

Table 3 Ring structure 3 a≠Oa+t+-Oa=0a+b+
: O n-110 II n-m
m On-101 1V n -m
Omn-211 Vl n
0 0 Note that the ring structure Vl exists in both the starting material and the product without any change in the ring structure.

Details of this ring extraction operation are described in the specification of Japanese Patent Application No. 1983 filed on September 9, 1986 by the present applicant.

When searching for substances having a ring structure such as an aromatic ring or a heterocycle, using this ring structure file can improve search efficiency and shorten search time.

In this way, a partial structure search, exact match search, or isomer search for chemical substances can be performed. If the above chemical reaction information file contains various data such as the physical properties of reaction starting materials and product materials, reaction conditions, etc. as additional information, it is possible to include not only the structure of the target chemical substance but also this additional information. can be obtained.

Further, in the present invention, it is possible to perform not only a structure search but also a structure search in combination with a document search.

Furthermore, if desired, when attempting to obtain knowledge about reaction characteristics as information regarding the target chemical substance, an operation is performed in advance to extract reaction elements from the ITS and/or bond table of reaction F, and the obtained reaction By registering information about the reactions in the computer as a separate reaction file and associating it with the above reaction files using reaction groups or reaction numbers, it is possible to extract the target compound and also to obtain information about the reaction center, reaction characteristics, etc. of the compound. You can get information.

Here, the reaction string
refers to a partial pressure, response structure formed by alternately connecting multiple outgoing bonds and large bonds, and represents changes in bonds specific to a reaction.

For example, taking the above ester hydrolysis reaction (reaction formula 1) as an example, it can be obtained by extracting only the out bonds (symbol →) and large bonds (symbols...) from ITSI.

The following margin reactions are also (2) −(3) +(10)−(+1)+(8) −
(7) It can be represented by the character string +(2). Here, the symbol - represents an out-coupling, and the symbol 10 represents a large-coupling.

In addition, the reaction code can also be extracted from the reaction combination table.

Note that in the ITSI described above, there is one reactor, but depending on the reaction, there may be two or more reactors. Generally, organic reactions can be classified according to the number of reactants. One-string reaction
). Similarly, ITSs containing two reaction tubes and three reaction tubes are respectively treated as two-st reactions.
ring reaction) and Sanbon Oori 5 (
three-strin3 reaction). From this, it is possible to divide the reaction in units of reaction lines, and conversely, a reaction having multiple reaction lines can be considered to be a continuous reaction of two or more stages.

Details of the extraction operation of the reactant are described in the specification of Japanese Patent Application No. 1983 filed on September 5, 1986 by the present applicant.

In addition, based on the ITS and/or bonding table of individual reactions, an operation is performed to create ITS and/or bonding tables of multiple consecutive reactions, and the IT of the obtained multi-step reaction is
S and/or the linkage table can also be separately registered in a computer as a multi-step reaction file and used. This allows information on the target compound to be obtained by positioning it in a series of reactions such as complex synthetic reactions.

ITS and bonding tables for multistep reactions can be found, for example, in the above (a
, b) is obtained by performing the following arithmetic processing based on the bond table for the unit reaction of each stage expressed in notation.

In other words, the connections between each node in each step of the reaction are
A pair of numbers (aX', bX') [where i is l
is a positive integer in the range of ≦i≦n, n is a positive integer of 2 or more representing the number of assembly floors of all reactions, and a. 1 is an integer representing the bond multiplicity in the starting material of the i-step reaction, and b
81 is an integer representing the change in bond multiplicity in the i-stage reaction, and X represents the bond between nodes. '＋＋・＋ bxk
−1+ bxk [where j and k are each 1≦j
It is a positive integer that satisfies the condition <k≦n, and 3% has j
bXJk is an integer representing the bond multiplicity in the starting material of the reaction from step to step, bXJk is an integer representing the change in bond multiplicity in the reaction from step j to step Expressing a bond] By performing a bond operation, information regarding the reaction from stage j to stage 2 is obtained by (ax'').

bxlk).

In addition, continuous multi-step reactions are synthesized by the genus reac.
tion-route claSses).

For example, in a sequential reaction consisting of i steps, sp,
→P2→P3→P4→P, :IRBCDE (Here, R means the synthesis space of the five-step reaction, S means the starting material of the five-step reaction, P, ~P, The ITS and/or bond table of each step (meaning the product substance) is represented by A, B, C1, etc., and the synthetic route group of this sequential reaction is summarized in a file as shown in Table 4. be able to.

It is the smell of the synthetic root mitsuair shown in Table 4 in the margin below.
Focusing on S, all ITSs located to the right and below this ITS represent partial reactions of this ITS. For example, for DCB, CB, B, DC,
It can be said that C and D are ITS representing the partial reactions.

When searching for chemical substances using this synthetic route genus file, when an ITS (DCB) is found (hit), the file is solved and all reactions related to this DCB are output. be able to.

For details on the ITS of multi-step reaction information and/or the operation of creating a linkage table, please refer to the applicant's September 1, 1986 publication.
It is described in the specification of Japanese Patent Application No. 1983, filed on the 3rd.

Information regarding the target chemical substance (substance structure, physical properties, reaction characteristics, etc.) obtained through the above structure search can be displayed as a two-dimensional or three-dimensional structural diagram on a graphic display such as a CRT. At this time, based on the structural information obtained as a two-dimensional structural diagram, the three-dimensional It is also possible to obtain the original structure diagram (three-dimensional structure, space-filling diagram, etc.). Furthermore, a three-dimensional structural diagram viewed from any angle can be enlarged or reduced and displayed on the display.

Further, the obtained information can also be recorded (hard copy) on a suitable recording material such as plain paper.

Furthermore, it may be recorded and stored on a suitable recording medium such as a magnetic disk.

Claims (1)

[Claims] 1. A method for searching and processing the structure of a chemical substance based on information regarding a large number of chemical reactions that produce at least one product from at least one starting material, the information regarding the chemical reactions comprising: Between the topologically superimposed structure of the starting material and the structure of the product (1)
The bond between nodes that exists in common in the starting material and the product material, (2) the bond between nodes that exists only in the starting material, and (3) the bond between nodes that exists only in the product material are respectively expressed separately. is given as a connection table containing information about the imaginary transition structure and/or connections between these nodes and nodes, and for a search condition that includes a condition regarding at least one node and/or at least one connection between nodes. A chemical substance structure search processing method comprising: extracting information regarding a chemical substance that satisfies the search condition based on an imaginary transition structure and/or a bond table of the chemical reaction. 2. The chemical substance structure search processing method according to claim 1, wherein the information regarding the chemical substance is extracted as a starting material or product of a chemical reaction. 3. In the above bond table, the bonds between nodes are represented by a pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in the chemical reaction. ], and the type of node and the connection between nodes are expressed as a or a+
Claim 1, characterized in that information regarding chemical substances is extracted based on the bond multiplicity expressed by b.
Search processing method for chemical substance structure described in section. 4. A chemical substance structure search processing method according to claim 1, wherein the search condition relates to a partial structure of a chemical substance. 5. The chemical substance structure search processing method according to claim 1, wherein the search condition is given as a structural formula or a three-dimensional structural diagram. 6. The search condition as set forth in claim 1, wherein the search condition is given as a type of node and a multiplicity of connections between nodes, or a combination of these and two-dimensional or three-dimensional coordinates of a node. Chemical substance structure search processing method. 7. The chemical substance structure search processing method according to claim 1, wherein the information regarding the chemical substance is obtained as a structural formula or a three-dimensional structural diagram. 8. A chemical substance structure search processing method according to claim 1, characterized in that the information regarding the chemical substance is displayed and recorded on a recording material or on the screen of a display device.