Reactant Combination Search Using Reactive Functional Group Segmentation
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Solution Overview
Problem
Current methods for searching synthesizable compounds are inefficient, lacking a systematic approach to identify compatible reactant combinations and their products based on reactive functional groups.
Innovation Solution
An information processing system and method that acquires a reactant list and a reaction formula with a reactive functional group, selects compatible reactant combinations, and identifies the products obtainable from these combinations, focusing on the reactive functional groups that drive chemical reactions.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If a systematic approach using reaction formulas focusing on reactive functional groups is implemented, then search efficiency for synthesizable compounds is improved, but system complexity increases
Solution Approach 1:
The patent segments the chemical compound search problem by focusing on reactive functional groups as the key search criteria. Instead of analyzing entire molecular structures, the system divides compounds into functional group components and searches based on these segments, thereby improving efficiency while managing complexity
Solution Approach 2:
The patent creates a universal reaction formula representation that can handle multiple types of chemical reactions through a standardized format. The reaction formula structure serves multiple functions: representing reactants, products, and reactive functional groups in a unified manner, enabling the system to process diverse chemical reactions without requiring separate complex analysis for each reaction type
2Measurement precision
If comprehensive reactant combination selection is performed, then accuracy in identifying synthesizable compounds is improved, but computation time increases
Solution Approach 1:
The patent performs preliminary selection of reactant combinations by matching reactive functional groups before conducting full compound identification. The system pre-filters potential reactant pairs based on compatibility with reaction formulas, eliminating incompatible combinations early and reducing the computational burden of subsequent detailed analysis
Solution Approach 2:
The patent replaces exhaustive brute-force checking of all possible reactant combinations with a smarter matching system based on reaction formulas. Instead of mechanically testing every combination, the system uses chemical knowledge encoded in reaction formulas to guide the search, substituting informed heuristics for exhaustive enumeration
Data Source
AI summary
An information processing system according to an example includes at least one processor. The at least one processor acquires a reactant list indicating a plurality of reactants, acquires a reaction formula expressing a reactant having a reactive functional group by a general formula, selects at least one combination of the reactants compatible with the reaction formula as at least one reactant combination from the reactant list, and identifies, for each of the at least one reactant combination, a product to be obtained from the reactant combination by the reaction formula.