| Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2 S Gahbauer, GJ Correy, M Schuller, MP Ferla, YU Doruk, M Rachman, ... Proceedings of the National Academy of Sciences 120 (2), e2212931120, 2023 | 49 | 2023 |
| Predicting how drug molecules bind to their protein targets MM Rachman, X Barril, RE Hubbard Current Opinion in Pharmacology 42, 34-39, 2018 | 25 | 2018 |
| Ligand recognition and allosteric modulation of the human MRGPRX1 receptor Y Liu, C Cao, XP Huang, RH Gumpper, MM Rachman, SL Shih, ... Nature Chemical Biology 19 (4), 416-422, 2023 | 20 | 2023 |
| DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders M Rachman, A Scarpino, D Bajusz, G Pálfy, I Vida, A Perczel, X Barril, ... ChemMedChem 14 (10), 1011-1021, 2019 | 19 | 2019 |
| Discovery of a novel kinase hinge binder fragment by dynamic undocking M Rachman, D Bajusz, A Hetényi, A Scarpino, B Merő, A Egyed, L Buday, ... RSC Medicinal Chemistry 11 (5), 552-558, 2020 | 13 | 2020 |
| Discovery of an allosteric ligand binding site in SMYD3 lysine methyltransferase VO Talibov, E Fabini, EA FitzGerald, D Tedesco, D Cederfelt, MJ Talu, ... ChemBioChem 22 (9), 1597-1608, 2021 | 9 | 2021 |
| Discovery of novel BRD4 ligand scaffolds by automated navigation of the fragment chemical space SG Piticchio, M Martinez-Cartro, S Scaffidi, M Rachman, ... Journal of Medicinal Chemistry 64 (24), 17887-17900, 2021 | 8 | 2021 |
| Fragment-to-lead tailored in silico design M Rachman, S Piticchio, M Majewski, X Barril Drug Discovery Today: Technologies 40, 44-57, 2021 | 7 | 2021 |
| Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2. S Gahbauer, GJ Correy, M Schuller, MP Ferla, YU Doruk, M Rachman, ... Biorxiv: the Preprint Server for Biology, 2022 | 3 | 2022 |
| Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2 (preprint) S Gahbauer, GJ Correy, M Schuller, MP Ferla, YU Doruk, M Rachman, ... | | 2022 |
| Evolution of an allosteric ligand of the epigenetic modulator SMYD3-Retrosynthesis using an integrated biophysical and computational approach EA FitzGerald, MM Rachman, D Cederfelt, H Zhang, X Barril, K Koehler, ... | | 2021 |
| Fragment-to-Lead Optimization with Automated and Iterative Virtual Screening M Rachman Universitat de Barcelona, 2020 | | 2020 |
