Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT Crystallography.
Grosjean H. et al, (2025), Angewandte Chemie (International ed. in English)
Toward target 2035: EUbOPEN - a public–private partnership to enable & unlock biology in the open
Tredup C. et al, (2025), RSC Medicinal Chemistry
Critical assessment of LC3/GABARAP ligands used for degrader development and ligandability of LC3/GABARAP binding pockets.
Schwalm MP. et al, (2024), Nature communications, 15
Accelerating Drug Discovery With High-Throughput Crystallographic Fragment Screening and Structural Enablement
Fearon D. et al, (2024), Applied Research
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Boby ML. et al, (2023), Science, 382
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
Turning high-throughput structural biology into predictive inhibitor design.
Saar KL. et al, (2023), Proceedings of the National Academy of Sciences of the United States of America, 120
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