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Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,287

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3

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Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,361

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2

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Biological and Medicinal Chemistry

Working Paper

Potential Compounds for the Inhibition of TMPRSS2

Muhammad Roomi, Yaser Khan

Version 1 posted 29 July 2020

990

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Protein-Templated Hit Identification via an Ugi Four-Component Reaction

Federica Mancini, M. Yagiz Unver, Walid Elgaher, Varsha R. Jumde, Alaa Alhayek, Peer Lukat, jennifer herrmann, Martin D. Witte, Matthias Köck, Wulf Blankenfeldt, rolf müller, Anna K.H. Hirsch

Version 1 posted 31 January 2020

502

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Biological and Medicinal Chemistry

Review

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

Haotong Sun, Yinghui Jiang, Minhao Wang, Xianglu Xiao, Xinchen Wan, Miru Tang, Xurui Jin, Zhangming Niu, Hongming Chen

Version 1 posted 23 December 2022

295

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Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

518

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Biological and Medicinal Chemistry

Working Paper

Investigating Novel Thiazolyl-Indazole Derivatives as Scaffolds for SARS-CoV-2 MPro Inhibitors

Justin Airas, Catherine A. Bayas, Abdellah N'Ait Ousidi, My Youssef Ait Itto, Aziz Auhmani, Mohamed Loubidi, M'hamed Esseffar, Julie A. Pollock, Carol A. Parish

Version 2 posted 14 July 2021

589

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Biological and Medicinal Chemistry

Working Paper

N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH

Katrin Voos, Samir Yahiaoui, Jelena Konstantinović, Esther Schönauer, Alaa Alhayek, Asfandyar Sikandar, Khadidja Si Chaib, Tizian Ramspoth, Katharina Rox, Jörg Haupenthal, Jesko Köhnke, Hans Brandstetter, Christian Ducho, Anna Hirsch

Version 1 posted 25 April 2022

303

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3

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Theoretical and Computational Chemistry

Working Paper

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 15 November 2022

2,661

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3

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Theoretical and Computational Chemistry

Working Paper

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Thomas Evangelidis, Ilektra-Chara Giassa,, Mario Lovrić

Version 2 posted 27 December 2022

364

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Refine Search

195 results in drug discovery in Keywords: drug discovery

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Potential Compounds for the Inhibition of TMPRSS2

Protein-Templated Hit Identification via an Ugi Four-Component Reaction

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

A transferable double exponential potential for condensed phase simulations of small molecules

Investigating Novel Thiazolyl-Indazole Derivatives as Scaffolds for SARS-CoV-2 MPro Inhibitors

N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

195 results in Keywords: drug discovery