Diversification of structures generated by the DAECS

Abstract

In recent years, functional organic molecules have been actively developed. The use of structural generators is one of the ways to develop such molecules efficiently. Here we present a novel algorithm to diversify the structure generated by the DAECS structure generator, which was previously developed to generate structures having objective properties. Two rules for structural transformation, bond contraction and ring merge, were newly added. The new algorithm, which restricts a search area and subsequently cluster structures on a 2-dimensional map generated by the generative topographic mapping, was implemented for the selection of seed structures. In order to evaluate the proposed method, we generated a ligand structure for the histamine H1 receptor. As a result of the experiment, we observed that diversity was improved by the proposed method. It was also suggested that there is a possibility of obtaining a new structure by the proposed method.