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  • Generative chemistry
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9 results in Keywords: Generative chemistry

Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

, Authors: Morgan Thomas, Pierre G. Matricon, Robert J. Gillespie, Maja Napiórkowska, Hannah Neale, Jonathan S. Mason, Jason Brown, Charlotte Fieldhouse, Nigel A. Swain, Tian Geng, Noel M. O'Boyle, Francesca Deflorian, Andreas Bender, Chris de Graaf
Version 2 posted 22 October 2024
664
Downloads
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches

, Authors: Alex Zhavoronkov, Vladimir Aladinskiy, Alexander Zhebrak, Bogdan Zagribelnyy, Victor Terentiev, Dmitry S. Bezrukov, Daniil Polykovskiy, Rim Shayakhmetov, Andrey Filimonov, Philipp Orekhov, Yilin Yan, Olga Popova, Quentin Vanhaelen, Alex Aliper, Yan Ivanenkov
Version 2 posted 19 February 2020
9,569
Downloads
29
Citations
Category: Analytical Chemistry
,
Working Paper
, Title:

Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality

, Authors: Alex Zhavoronkov, Bogdan Zagribelnyy, Alexander Zhebrak, Vladimir Aladinskiy, Victor Terentiev, Quentin Vanhaelen, Dmitry S. Bezrukov, Daniil Polykovskiy, Rim Shayakhmetov, Andrey Filimonov, Michael Bishop, Steve McCloskey, Edgardo Leija, Deborah Bright, Keita Funakawa, Yen-Chu Lin, Shih-Hsien Huang, Hsuan-Jen Liao, Alex Aliper, Yan Ivanenkov
Version 1 posted 19 May 2020
2,701
Downloads
15
Citations