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arXiv:2101.09050cs.AI

Chemistry42: An AI-based platform for de novo molecular design

Yan A. Ivanenkov, Alex Zhebrak, Dmitry Bezrukov, Bogdan Zagribelnyy, Vladimir Aladinskiy, Daniil Polykovskiy, Eugene Lane, Petrina Kamya, Alexander Aliper, Alex Zhavoronkov

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Abstract

Chemistry42 is a software platform for de novo small molecule design that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methods. Chemistry42 is unique in its ability to generate novel molecular structures with predefined properties validated through in vitro and in vivo studies. Chemistry42 is a core component of Insilico Medicine Pharma.ai drug discovery suite that also includes target discovery and multi-omics data analysis (PandaOmics) and clinical trial outcomes predictions (InClinico).

arXiv comments
12 pages, 3 figures
Journal reference
DOI
Subjects
cs.AIArtificial Intelligence q-bio.BMBiomolecules

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  1. AlphaFold-Powered Drug Discovery of a Novel CDK20 Inhibitor 1 comment

    • It does. They used Chemistry42 which is Insilico's ML based molecule generation platform(?)[0]. Sure, they didn't train any models specifically for this case, but they used a protein structure predicted by one ML algorithm, then used another set of ML algorithms to find and rank…

      fnandsView on HNParent context

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