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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.

Journal article

Boby ML. et al, (2023), Science (New York, N.Y.), 382

A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening

Journal article

Scantlebury J. et al, (2023), Journal of Chemical Information and Modeling

Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors

Journal article

Schuller M. et al, (2023), Pathogens, 12, 324 - 324

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

Journal article

Bray S. et al, (2022), Journal of Cheminformatics, 14

Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2.

Journal article

Gahbauer S. et al, (2022), bioRxiv

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

Journal article

Grosjean H. et al, (2022), Journal of Computer-Aided Molecular Design

Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space.

Journal article

Piticchio SG. et al, (2021), Journal of medicinal chemistry, 64, 17887 - 17900

High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes

Journal article

Newman H. et al, (2021), Journal of Medicinal Chemistry, 64, 11379 - 11394

There is no market for new antibiotics: this allows an open approach to research and development

Journal article

Klug DM. et al, (2021), Wellcome Open Research, 6, 146 - 146

Structure and activation mechanism of the human liver-type glutaminase GLS2.

Journal article

Ferreira IM. et al, (2021), Biochimie, 185, 96 - 104

Exploring protein hotspots by optimized fragment pharmacophores.

Journal article

Bajusz D. et al, (2021), Nature communications, 12

Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia

Journal article

Mackinnon SR. et al, (2021), ACS Chemical Biology, 16, 586 - 595

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