ChemMORT: an automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization.

ABSTRACT: Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only good efficacy but also acceptable absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties. Overall, up to 50% of drug development failures have been contributed from undesirable ADMET profiles. As a multiple parameter objective, the optimization of the ADMET properties is extremely challenging owing to the vast chemical space and limited human expert knowledge. In this study, a freely available platform called Chemical Molecular Optimization, Representation and Translation (ChemMORT) is developed for the optimization of multiple ADMET endpoints without the loss of potency (https://cadd.nscc-tj.cn/deploy/chemmort/). ChemMORT contains three modules: S

SUBMITTER: Yi JC 

PROVIDER: S-EPMC10883642 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature