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Chemistry42 – AI-based drug discovery platform

Researchers from Insilico Medicine have published a paper in the Journal of Chemical Information and Modeling on the use of its AI platform, Chemistry42, for designing novel drugs for diseases.

Launched in 2020, the platform includes 42 generative algorithms, customizable reward functions, and 3D physics-based modules to dynamically assess and optimize the structures.

The company has published two case studies of Chemistry42 in action. The first, from 2018, produced an active discoidin domain receptor 1 (DDR1) inhibitor, a kinase target implicated in fibrosis, while the second generated a novel CDK20 inhibitor for hepatocellular carcinoma.


  1. Zhavoronkov, A., Ivanenkov, Y. A., Aliper, A., Veselov, M. S., Aladinskiy, V. A., Aladinskaya, A. V., Terentiev, V. A., Polykovskiy, D. A., Kuznetsov, M. D., Asadulaev, A., Volkov, Y., Zholus, A., Shayakhmetov, R. R., Zhebrak, A., Minaeva, L. I., Zagribelnyy, B. A., Lee, L. H., Soll, R., Madge, D., . . . Aspuru-Guzik, A. (2019, September). Deep learning enables rapid identification of potent DDR1 kinase inhibitors. Nature Biotechnology, 37(9), 1038–1040.
  2. Ivanenkov, Y. A., Polykovskiy, D., Bezrukov, D., Zagribelnyy, B., Aladinskiy, V., Kamya, P., Aliper, A., Ren, F., & Zhavoronkov, A. (2023, February 2). Chemistry42: An AI-Driven Platform for Molecular Design and Optimization. Journal of Chemical Information and Modeling.
  3. Bioengineering Community, N. P. (2022, August 17). From Paper to Industrial-scale Platform: a 3-Year Behind the Paper Journey from GENTRL to Chemistry42. From Paper to Industrial-scale Platform: A 3-Year Behind the Paper Journey From GENTRL to Chemistry42 | Nature Portfolio Bioengineering Community. Retrieved February 7, 2023, from

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