JPH0564388B2 - - Google Patents

Description

[Detailed Description of the Invention] [Field of the Invention] The present invention relates to a method for recording and retrieving chemical reaction information using a computer, and more specifically, the present invention relates to a method for recording and retrieving chemical reaction information using a computer. This paper relates to a method of recording and searching to facilitate searching, consideration of similar compounds and reactions, and research on methods of synthesizing new compounds with similar chemical structures. [Technical background of the invention] In recent years, with the development of computers,
Various methods have been proposed and are being used to record structural information on chemical substances, especially organic compounds. A huge amount of organic compounds and organic chemical reactions have been studied 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, computers can process chemical formulas (i.e., computers can make logical judgments) instead of conventional chemical structural formulas, which are easy for engineers to understand, as a form of expression for chemical substances and chemical reactions. There is a need to develop and utilize forms of expression (that are possible). WLN is the recording method for chemical substances.
Typical methods include linear notation (Wiswesser Linear Notation) and methods using join tables; details can be found in, for example, WTWipke, SR
Heller, R. J. Feldmann, E. Hyde (Eds):
“Computer Representation and Manipulation
of Chemical Information” (John Wiley and
Sons, New York, 1974).
For example, 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 substances on an atomic basis. Methods for recording information regarding structural changes (chemical reactions) of chemical substances have also been proposed, but no satisfactory method of expression has been known so far. For example, one way to record information about chemical reactions is to use reaction codes.
Specifically, J. Valls, O. Scheiner: “Chemical
Information Systems”, E.Ash, E.Hyde (Eds),
(Ellis Horwood Limited, 1975) p.241-258, MALobeck, Angew.Chem.
Intern.Ed.Engl., 9 , 578 (1970), and HJZiegler, J.Chem.Inf.Comput.
Sci., 19 , 141 (1979). 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.Corey, R.D.Cramer, W.J.Howe, J.Am.
Chem.Soc., 94 , 440 (1972), I.Ugi, J.Bauer, J.
Braodt, J. Friedrich, J. Gasteiger, L. Jochum,
W. Schubert, Angew.Chem.Intern.Ed.Engl.
18, 111 (1979). However, this method is not suitable for recording individual chemical reactions. [Summary of the Invention] The present invention records and stores information regarding chemical substances using a computer based on chemical reaction information,
The purpose is to provide a new processing method for searching. The present invention is a process of topologically superimposing the structure of a starting material and the structure of a product in a chemical reaction that produces at least one product from at least one starting material; (1) Bonds between nodes that exist in common in the starting material and product material, (2) Bonds between nodes that exist only in the starting material, and (3) Bonds between nodes that exist only in the product material. A process of creating an imaginary transition structure or a bond table that expresses each bond separately; A process of recording and saving the above imaginary transition structure or a bond table in a recording medium attached to a computer; and From the above imaginary transition structure or a bond table, A method for recording and retrieving chemical reaction information includes: searching for the structure of a starting material by deleting bonds (3) between nodes that exist only in the produced material on a computer. The present invention also provides a step of topologically superimposing the structure of a starting material and the structure of a product in a chemical reaction that produces at least one product from at least one starting material; Between the structure of the substance, there are (1) bonds between nodes that exist in common in the starting material and product material, (2) bonds between nodes that exist only in the starting material, and (3) nodes that exist only in the product material. A step of creating an imaginary transition structure or a bonding table that distinguishes and represents the bonds between; a step of recording and saving the above imaginary transition structure or a bonding table in a recording medium attached to a computer; There is also a method for recording and retrieving chemical reaction information, which includes the step of searching for the structure of the product by deleting on a computer the bonds (2) between nodes that exist only in the starting material. According to the method of the present invention, by performing suitable processing using arithmetic processing by a computer on chemical reaction information input (recorded) as an imaginary transition structure and/or a bonding table on a recording medium attached to a computer, Information about the chemicals involved in the reaction can be obtained automatically and independently. In the present invention, imaginary transition structure (imaginary transition structure)
Transition structures (hereinafter abbreviated as ITS) are structural changes in substances involved in chemical reactions that include (1) bonds that exist only in the starting material, (2) bonds that exist only in the product material, and (3) bonds that exist only in the product material. A two-dimensional or three-dimensional structural diagram (figure) that distinguishes three types of bonds that exist in common. 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 that are differentiated into the three types listed above. This combination table allows chemical reaction information to be stored and stored in a recording medium attached to a computer without requiring a large capacity. In the above imaginary transition structure and bond table, chemical reactions are basically expressed by simple expressions of bonds between nodes (nodes) consisting of atoms, atomic groups, etc., and nodes in the reaction system. The bonds between them are distinguished into the above three types.
For this purpose, information is stored (registered) in a recording medium attached to a computer, such as a magnetic recording medium, an optical recording medium, a magneto-optical recording medium, or a recording medium that is electromagnetic, optical, or a combination thereof. Chemical reaction information can be converted into chemical substance information by performing simple graphic processing or arithmetic processing on the imaginary transition structure or bond table, focusing on the distinction between bonds. Furthermore, when chemical substance information is obtained in the form of a combination table by the method of the present invention, it is easy to compare and match chemical reaction information also expressed as a combination table, and it takes up a large amount of space. It has the advantage that it can be registered on a computer without having to do so. Furthermore, in the present invention, if the obtained connection table also includes information about the position coordinates of each node, it is possible to arbitrarily convert between the structure diagram and the connection table. , chemical substances can be displayed and recorded in any form. Then, chemical substances can be searched and collated on an atomic basis from the structure diagram and/or bond table registered (saved) in a recording medium connected to this computer using arithmetic processing by the computer. In particular, by registering chemical substance information in the form of a bonding table (or a bonding table and structure diagram), it becomes easier to process the information by a computer, and the chemical substances can be easily registered on a recording medium. , it becomes easy to accumulate and manage this information. In addition, information on chemical substances, etc. can be searched quickly and efficiently based on registered chemical substance information, reducing the time required for information collection and investigation in individual research by engineers. , it is possible to increase the density of information obtained, and research can be carried out efficiently. In addition to these advantages, by using the chemical substance information obtained by the method of the present invention in combination with the chemical reaction information that has already been input (recorded and stored) in a computer recording medium, it is possible to improve the efficiency of drug manufacturing, etc. Structural analysis and molecular design of chemical substances are in high demand for engineers working in the field.
modeling), organic synthesis route design (heuristic
analysis of organic synthesis). In addition, chemical substructure searches,
Structure-activity relationships, automatic structure determination of unknown compounds, and prediction of reaction mechanisms and reaction products when complex compounds are reacted under certain conditions (mechanistic evaluation of organic reactions)
etc. can be carried out within a sufficiently practical range in a short period of time. [Specific Description of the Invention] In the method for recording and retrieving chemical reaction information of the present invention, bonds between nodes can be defined as bonds existing only in the starting material, bonds existing only in the product material, and bonds common to both. In the three types of chemical reaction information recorded and stored as imaginary transition structures and/or bond tables, computer processing is performed to delete only specific bonds, thereby removing information that is involved in the reaction. Information about the chemical substance is obtained as a structure diagram and/or a bond table. The method of the present invention will be specifically explained by taking as an example a reaction in which ethyl acetate is hydrolyzed with hydrochloric acid. Chemical reaction example 1 Reaction of hydrolyzing ethyl acetate with hydrochloric acid This chemical reaction is represented by CH ₃ COOCH ₂ CH ₃ +H ₂ O+HCl → CH ₃ COOH+CH ₃ CH ₂ OH+HCl (reaction formula 1). For example, the imaginary transition structure (ITS) of a reaction is expressed as follows. where (i) the symbol - represents a bond that is present in common in the starting material and the product, (i) the symbol + represents a bond that is present only in the starting material, and (iii) the symbol... It represents a bond that exists only in the product. In other words, an imaginary transition structure (ITS) is a two-dimensional structure in which the structure of the starting material and the structure of the generated material are topologically superimposed, and the bonds between each node are distinguished by the three types (i) to (iii) above. Or a three-dimensional structure. Note that "topologically superimposing" specifically refers to matching nodes appearing in the structure of the starting material and nodes appearing in the structure of the product material, and combining these structures into one. In the imaginary transition structure (ITS) according to the present invention, the nodes of substances involved in a chemical reaction may be expressed in units of atoms contained in the original system (starting material group) and the product system (product material group). Alternatively, it may be an atomic group such as a functional group such as a methyl group [above nodes (1), (5)] or a methylene group [above node (4)]. Further, when expressing a chemical reaction, some nodes appearing in the original system and the production system may be omitted. In addition, the distinction between the three types of bonds is not limited to the display using symbols such as those in (i) to (iii) above. For example, the display using simple characters such as numbers (1, 2, 3), or color Any means, such as color-coded display (black, red, green), etc., may be used as long as the user can make a judgment using the five senses and can be processed by a computer. Hereinafter, in the present invention, (i) a bond common to the starting material and the product material (symbol -) will be referred to as a "colorless bond", and (ii) a bond that exists only in the starting material (symbol +) will be referred to as an "outgoing bond". (iii) The symbols (symbols...) that exist only in generated substances are called "in bonds," and out bonds and in bonds are collectively called "colored bonds." Specifically, Table 1 summarizes the types of bonds that appear in the imaginary transition structure in the present invention. In addition, the first
In the table, the horizontal numbers mean indicators of joins in and out. [Table] [Table] Triple bond + + +
− 〓〓〓 〓〓〓 〓〓〓
＋ ＋ −
− − 〓〓〓 〓〓〓
＋ − −
− − − 〓〓〓
(3−3) (3−2) (3−1) (3
+0) (2+1) (1+2) (0+3)

Claims (1)

[Claims] 1. A step of topologically superimposing the structure of a starting material and the structure of a product in a chemical reaction that produces at least one product from at least one starting material; Between the structure of the product material, there are (1) bonds between nodes that exist in common in the starting material and the product material, (2) bonds between nodes that exist only in the starting material, and (3) bonds that exist only in the product material. A process of creating an imaginary transition structure or a connection table that separately represents the connections between nodes; A process of recording and saving the above imaginary transition structure or a connection table in a recording medium attached to a computer; A method for recording and retrieving chemical reaction information, comprising: searching for the structure of a starting material by deleting on a computer the bond (3) between nodes that exists only in the produced material from a table; 2. A step of topologically superimposing the structure of a starting material and the structure of a product in a chemical reaction that produces at least one product from at least one starting material; (1) bonds between nodes that exist in common in the starting material and product material, (2) bonds between nodes that exist only in the starting material, and (3) bonds between nodes that exist only in the product material, respectively. A step of creating an imaginary transition structure or a bonding table that is distinguished and expressed; A step of recording and storing the above imaginary transition structure or a bonding table in a recording medium attached to a computer; and A step of creating only the starting materials from the above imaginary transition structure or bonding table. A method for recording and retrieving chemical reaction information, including the step of searching for the structure of a product by deleting on a computer the bonds (2) between nodes that exist in the structure.