A Representation to Apply Usual Data Mining Techniques to Chemical Reactions

Abstract

Chemical reactions always involve several molecules of two types, reactants and products. Existing data mining techniques, eg. Quantitative Structure Activity Relationship (QSAR) methods, deal with individual molecules only. In this article, we propose to use Condensed Graph of Reaction (CGR) approach merging all molecules involved in a reaction into one molecular graph. This allows one to consider reactions as pseudo-molecules and to develop QSAR models based on fragment descriptors. Here ISIDA fragment descriptors calculated from CGRs have been used to build quantitative models for the rate constant of \(\mbox{S}_{\mbox{N}}\mbox{2}\) reactions in water. Three common attribute-value regression algorithms (linear regression, support vector machine, and regression trees) have been evaluated.KeywordsData MiningQuantitative Structure Activity RelationshipMolecular GraphBond TypeInductive Logic ProgrammingThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.