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

    February 2023 in “ Journal of Chemical Information and Modeling ”
    Yan A. Ivanenkov, Daniil Polykovskiy, Dmitry S. Bezrukov, Bogdan Zagribelnyy, Vladimir Aladinskiy, Petrina Kamya, Alex Aliper, Feng Ren, Alex Zhavoronkov
    TLDR Chemistry42 effectively creates and optimizes new molecules for drug discovery.
    Chemistry42 was an AI-driven software platform designed for the <i>de novo</i> design and optimization of small molecules, integrating AI with computational and medicinal chemistry. It efficiently generated novel molecular structures with optimized properties, validated through <i>in vitro</i> and <i>in vivo</i> studies. As part of Insilico Medicine's Pharma.ai suite, which also included PandaOmics for target discovery and inClinico for clinical trial success forecasting, Chemistry42 demonstrated its capability in identifying novel molecular structures targeting DDR1 and CDK20.
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