| Molecular modelling: principles and applications AR Leach Pearson education, 2001 | 8303 | 2001 |
| Development and validation of a genetic algorithm for flexible docking G Jones, P Willett, RC Glen, AR Leach, R Taylor Journal of molecular biology 267 (3), 727-748, 1997 | 8056 | 1997 |
| The ChEMBL database in 2017 A Gaulton, A Hersey, M Nowotka, AP Bento, J Chambers, D Mendez, ... Nucleic acids research 45 (D1), D945-D954, 2017 | 2442 | 2017 |
| ChEMBL: towards direct deposition of bioassay data D Mendez, A Gaulton, AP Bento, J Chambers, M De Veij, E Félix, ... Nucleic acids research 47 (D1), D930-D940, 2019 | 1962 | 2019 |
| An analysis of the attrition of drug candidates from four major pharmaceutical companies MJ Waring, J Arrowsmith, AR Leach, PD Leeson, S Mandrell, RM Owen, ... Nature reviews Drug discovery 14 (7), 475-486, 2015 | 1513 | 2015 |
| Molecular complexity and its impact on the probability of finding leads for drug discovery MM Hann, AR Leach, G Harper Journal of chemical information and computer sciences 41 (3), 856-864, 2001 | 1204 | 2001 |
| The global phosphorylation landscape of SARS-CoV-2 infection M Bouhaddou, D Memon, B Meyer, KM White, VV Rezelj, MC Marrero, ... Cell 182 (3), 685-712. e19, 2020 | 977 | 2020 |
| An introduction to chemoinformatics AR Leach, VJ Gillet Springer, 2007 | 962 | 2007 |
| Prediction of protein− ligand interactions. Docking and scoring: successes and gaps AR Leach, BK Shoichet, CE Peishoff Journal of medicinal chemistry 49 (20), 5851-5855, 2006 | 889 | 2006 |
| Ligand docking to proteins with discrete side-chain flexibility AR Leach Journal of molecular biology 235 (1), 345-356, 1994 | 487 | 1994 |
| Three-dimensional pharmacophore methods in drug discovery AR Leach, VJ Gillet, RA Lewis, R Taylor Journal of medicinal chemistry 53 (2), 539-558, 2010 | 462 | 2010 |
| Comparative genomics of the major parasitic worms Nature genetics 51 (1), 163-174, 2019 | 440 | 2019 |
| Unexplored therapeutic opportunities in the human genome TI Oprea, CG Bologa, S Brunak, A Campbell, GN Gan, A Gaulton, ... Nature reviews Drug discovery 17 (5), 317-332, 2018 | 421 | 2018 |
| An open source chemical structure curation pipeline using RDKit AP Bento, A Hersey, E Félix, G Landrum, A Gaulton, F Atkinson, LJ Bellis, ... Journal of Cheminformatics 12, 1-16, 2020 | 406 | 2020 |
| The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods B Zdrazil, E Felix, F Hunter, EJ Manners, J Blackshaw, S Corbett, ... Nucleic acids research 52 (D1), D1180-D1192, 2024 | 387 | 2024 |
| Ligand solvation in molecular docking BK Shoichet, AR Leach, ID Kuntz Proteins: Structure, Function, and Bioinformatics 34 (1), 4-16, 1999 | 386 | 1999 |
| Conformational analysis of flexible ligands in macromolecular receptor sites AR Leach, ID Kuntz Journal of Computational Chemistry 13 (6), 730-748, 1992 | 309 | 1992 |
| Exploring the conformational space of protein side chains using dead‐end elimination and the A* algorithm AR Leach, AP Lemon Proteins: Structure, Function, and Bioinformatics 33 (2), 227-239, 1998 | 307 | 1998 |
| Molecular complexity and fragment-based drug discovery: ten years on AR Leach, MM Hann Current opinion in chemical biology 15 (4), 489-496, 2011 | 223 | 2011 |
| A survey of methods for searching the conformational space of small and medium‐sized molecules AR Leach Reviews in computational chemistry, 1-55, 1991 | 222 | 1991 |
