Chemistry42: An AI-Driven Platform for Molecular Design and Optimization

Abstract

Chemistry42 is a software platform for <i>de novo</i> small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structures with optimized properties validated in both <i>in vitro</i> and <i>in vivo</i> studies and is available through licensing or collaboration. Chemistry42 is the core component of Insilico Medicine's <b>Pharma.ai</b> drug discovery suite. Pharma.ai also includes PandaOmics for target discovery and multiomics data analysis, and inClinico─a data-driven multimodal forecast of a clinical trial's probability of success (PoS). In this paper, we demonstrate how the platform can be used to efficiently find novel molecular structures against DDR1 and CDK20.