CASTELO: clustered atom subtypes aided lead optimization-a combined machine learning and molecular modeling method.
Journal:
BMC bioinformatics
Published Date:
Jun 22, 2021
Abstract
BACKGROUND: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots.