Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search.
Journal article
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
Journal article
Scantlebury J. et al, (2023), Journal of Chemical Information and Modeling
Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Journal article
Godoy AS. et al, (2023), Nucleic Acids Res
Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Journal article
Skaist Mehlman T. et al, (2023), eLife, 12
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors
Journal article
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.
Journal article
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
Journal article
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
Journal article
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
Journal article
Carbery A. et al, (2022), Journal of Medicinal Chemistry
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2.
Journal article
Gahbauer S. et al, (2022), bioRxiv
Author Correction: Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Journal article
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
Journal article
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
Journal article
Osipov EM. et al, (2022), RSC Chemical Biology
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
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Journal article
Schuller M. et al, (2021), Science advances, 7