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

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

9,643

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29

Citations

Biological and Medicinal Chemistry

Working Paper

Generative AI Design and Exploration of Nucleoside Analogs

Damien Dablain, Geoffrey Siwo, Nitesh Chawla

Version 1 posted 02 November 2021

763

Downloads

2

Citations

Theoretical and Computational Chemistry

Review

Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules

Megan Stanley, Marwin Segler

Version 2 posted 12 July 2023

1,271

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Biological and Medicinal Chemistry

Working Paper

JAEGER – Hunting for Antimalarials with Generative Chemistry

William Godinez, Eric Ma, Alexander Chao, Luying Pei, Peter Skewes-Cox, Stephen Canham, Jeremy Jenkins, Joseph Young, Eric Martin, Armand Guiguemde

Version 1 posted 20 July 2021

701

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Theoretical and Computational Chemistry

Working Paper

Pocket Crafter: A 3D Generative Modeling Based Workflow for the Rapid Generation of Hit Molecules in Drug Discovery

Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang

Version 1 posted 09 October 2023

936

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Biological and Medicinal Chemistry

Working Paper

FragGT: Fragment-based evolutionary molecule generation with gene types

Joshua Meyers, Nathan Brown

Version 1 posted 19 February 2024

561

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Analytical Chemistry

Working Paper

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

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

2,728

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15

Citations

Theoretical and Computational Chemistry

Working Paper

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

Emma Tysinger, Brajesh Rai, Anton Sinitskiy

Version 1 posted 19 December 2022

455

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Biological and Medicinal Chemistry

Working Paper

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

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

863

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9 results in Generative chemistry in Keywords: Generative chemistry

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

Generative AI Design and Exploration of Nucleoside Analogs

Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules

JAEGER – Hunting for Antimalarials with Generative Chemistry

Pocket Crafter: A 3D Generative Modeling Based Workflow for the Rapid Generation of Hit Molecules in Drug Discovery

FragGT: Fragment-based evolutionary molecule generation with gene types

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

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

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

9 results in Keywords: Generative chemistry