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ArXiv Preprint

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 drug discovery suite that also includes target discovery and multi-omics data analysis (PandaOmics) and clinical trial outcomes predictions (InClinico).

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