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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

2,642

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13

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Theoretical and Computational Chemistry

Working Paper

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Version 1 posted 23 July 2020

673

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1

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Organic Chemistry

Working Paper

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 14 July 2020

1,018

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Analytical Chemistry

Working Paper

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen

Version 2 posted 08 June 2021

1,039

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Theoretical and Computational Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

Version 2 posted 03 March 2020

2,453

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5

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Theoretical and Computational Chemistry

Working Paper

Language models can identify enzymatic active sites in protein sequences

Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Teodoro Laino

Version 3 posted 02 February 2023

2,286

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1

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Theoretical and Computational Chemistry

Working Paper

Molecular Transformer-aided Biocatalysed Synthesis Planning

Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino

Version 1 posted 24 May 2021

934

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4

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Inorganic Chemistry

Working Paper

Cocrystal Prediction by Artificial Neural Networks

Jan-Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Rene de Gelder

Version 2 posted 24 June 2020

910

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Theoretical and Computational Chemistry

Working Paper

Virtual Homonuclear Decoupling in Direct Detection NMR Experiments using Deep Neural Networks

Gogulan Karunanithy, Harry Mackenzie, D Flemming Hansen

Version 2 posted 09 July 2021

542

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Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,133

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17 results in Deep Learning Applications in Keywords: Deep Learning Applications

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

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Language models can identify enzymatic active sites in protein sequences

Molecular Transformer-aided Biocatalysed Synthesis Planning

Cocrystal Prediction by Artificial Neural Networks

Virtual Homonuclear Decoupling in Direct Detection NMR Experiments using Deep Neural Networks

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

17 results in Keywords: Deep Learning Applications