Transition state data base for Quantum Chemistry-Assisted Synthesis Route Development, Part III

Abstract

We have been developing QMRDB (Quantum Mechanical calculation Results Data Base) to reuse results of theoretical calculations for further investigations and educations in molecular chemistry. QMRDB uses the PostgreSQL program for data handling and the Open Babel program for molecular structure retrieving. By use of information in QMRDB, we are constructing another data base named TSDB (TS Data Base) which is intended to use for in silico screening. In order to analyze chemical reaction mechanisms efficiently, we also developed “the substitution method for locating transition states (TSs). We have to distinguish the differences of substituents and their positions between for the method. We implemented a function which specifies the maximum structure component (MSC) between a reference and a target product. We used the jar of Chemistry Development Kit (CDK) to extract the MSC fragment and display its structure in the iStructure program. The function is closely related to a synthesis route proposition system using only theoretical calculations which we are now developing.