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Publications

Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search.

Wills S. et al, (2023), J Chem Inf Model

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

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

Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.

Godoy AS. et al, (2023), Nucleic Acids Res

Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.

Skaist Mehlman T. et al, (2023), eLife, 12

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

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

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.

Gahbauer S. et al, (2023), Proc Natl Acad Sci U S A, 120

CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation

Sanchez-Garcia R. et al, (2023), Digital Discovery

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

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

Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries

Carbery A. et al, (2022), Journal of Medicinal Chemistry

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

Gahbauer S. et al, (2022), bioRxiv

Author Correction: Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.

Zheng Y. et al, (2022), Nature communications, 13

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

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

Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors

Osipov EM. et al, (2022), RSC Chemical Biology

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

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

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

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

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

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

Exploring protein hotspots by optimized fragment pharmacophores.

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

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

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

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.

Schuller M. et al, (2021), Science advances, 7

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