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Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Elena De Vita, Niels Smits, Helma van den Hurk, Elizabeth M. Beck, Joanne Hewitt, Gemma Baillie, Emily Russell, Andrew Pannifer, Véronique Hamon, Angus Morrison, Stuart P. McElroy, Philip Jones, Natalia A. Ignatenko, Nikolas Gunkel, Aubry K. Miller

Version 1 posted 16 September 2019

862

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Chemistry

Working Paper

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

Sean T. Toenjes, Valeria Garcia, Sean M. Maddox, Greg A. Dawson, Maria A. Ortiz, F. Javier Piedrafita, Jeffrey Gustafson

Version 1 posted 03 May 2019

719

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Chemistry

Working Paper

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

Ya Chen, Neann Mathai, Johannes Kirchmair

Version 1 posted 14 February 2020

445

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Chemistry

Working Paper

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Angus E. MacMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey Bode

Version 1 posted 19 September 2022

637

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Chemistry

Working Paper

Induced-volatolomics for the design of tumour activated therapy

Pauline Poinot, Rémi Châtre, Estelle Blochouse, Fabiola Djago, Mehrad Tarighi, Brigitte Renoux, Julien Sobilo, Alain Le Pape, Jonathan Clarhaut, Isabelle Opalinski, Claude Geffroy, Wei Tuo, Sébastien Papot

Version 1 posted 03 October 2022

217

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1

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Chemistry

Working Paper

Novel Fidaxomicin Antibiotics through Site-Selective Catalysis

David Dailler, Andrea Dorst, Daniel Schäfle, Peter Sander, Karl Gademann

Version 1 posted 02 July 2020

563

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1

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Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

685

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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

1,317

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2

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Chemistry

Working Paper

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Andrew Hoover, Martin Spale, Brian Lahue, Danny Bitton

Version 1 posted 27 October 2022

671

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Chemistry

Working Paper

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

665

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147 results in Drug Discovery in Keywords: Drug Discovery

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Induced-volatolomics for the design of tumour activated therapy

Novel Fidaxomicin Antibiotics through Site-Selective Catalysis

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

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

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

147 results in Keywords: Drug Discovery