COMA: efficient structure-constrained molecular generation using contractive and margin losses.

ABSTRACT:

Background

Structure-constrained molecular generation is a promising approach to drug discovery. The goal of structure-constrained molecular generation is to produce a novel molecule that is similar to a given source molecule (e.g. hit molecules) but has enhanced chemical properties (for lead optimization). Many structure-constrained molecular generation models with superior performance in improving chemical properties have been proposed; however, they still have difficulty producing many novel molecules that satisfy both the high structural similarities to each source molecule and improved molecular properties.

Methods

We propose a structure-constrained molecular generation model that utilizes contractive and margin loss terms to simultaneously achieve property improvement

SUBMITTER: Choi J 

PROVIDER: S-EPMC9850577 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature