Development of Fast Evaluation of Potential Synthesis Routes using Transition State Data base(TSDB)

Abstract

We are running a CREST project which consists of three projects; the first makes a very large scale library (VLSVL) of drug candidate molecules; the second creates a prediction model which screens candidates in VLSVL and picks up potential molecules; the third is our project. We are constructing a data base, called TSDB and QMRDB, which are used for analyzing reaction mechanisms to synthesize many candidate molecules in a short time. It is because the existence of transition states is the key for the reaction to proceed. For this purpose, we developed a cloud system managing the data bases as well as theoretical calculations. Two programs were also created; one is an interface between the cloud system and windows terminals and the other makes input files for Gaussian calculations based on search results of TSDB. In the present talk, we will show the summary of the TSDB system and some results of reaction mechanism analyses for synthesizing drug candidate molecules for inhibiting the PME-1 protein.