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

By Y. Ivanenkov, Daniil Polykovskiy, Dmitry Bezrukov, B. Zagribelnyy, V. Aladinskiy, Petrina Kamya, Alex Aliper, F. Ren, A. Zhavoronkov. 2023

162 citations recorded by the source corpus.

Chemistry42 is a software platform for de novo 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 in vitro and in vivo studies and is available through licensing or collaboration. Chemistry42 is the core component of Insilico Medicine’s Pharma.ai 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.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Pharmacology

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In Computational Theory and Mathematics

1. Yi Zhao
2. Zhenyu Yang
3. Runsheng Chen
4. Xiaoxi Zeng

In Materials Chemistry

1. Yi Zhao
2. Zhenyu Yang
3. Runsheng Chen
4. Xiaoxi Zeng

Citations in the corpus

• AlphaFold2 and its applications in the fields of biology and medicine (2023, background): “90 PandaOmics provides the targets of interest and Chemistry42 is responsible for generating molecules based on the AF2 predicted structures, and the selected molecules are then synthesized and tested in biological assays.”