Transition State Database VIII - Development of a web interface and searching system by structures -

Abstract

Transition State Database (TSDB) is a system storing information of TSs, reactants, intermediates and products derived from quantum chemical calculations. One of the usages of TSDB is to make initial geometries for new TSs using data in the TSDB and to reduce computational times of searching TSs. Another usage is to confirm whether or not a new route designed by a synthesis route designing system such as AIPHOS, KOSP or TOSP is useful to synthesize target compounds. We have been studying how to use the TSDB for developing new synthesis routes and the data base on the internet. In the present study, we developed a new web interface which search structures in the TSDB. This interface we developed was coded in PHP5 and shows 3D structures, IRC animations and so on. The system is capable of searching chemical structures using the pgchem::tigress program on the PostgreSQL. The program is used to find data in the TSDB by comparing chemical structures of reactants and products. It is possible to make initial geometries by adding substitutions using the data found from the TSDB. Trial version is released at https://trial.tsdb.jp/.