| Crystallography & NMR system: A new software suite for macromolecular structure determination AT Brünger, PD Adams, GM Clore, WL DeLano, P Gros, ... Acta Crystallographica Section D: Biological Crystallography 54 (5), 905-921, 1998 | 20636 | 1998 |
| A critical assessment of docking programs and scoring functions GL Warren, CW Andrews, AM Capelli, B Clarke, J LaLonde, MH Lambert, ... Journal of medicinal chemistry 49 (20), 5912-5931, 2006 | 1925 | 2006 |
| Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database PCD Hawkins, AG Skillman, GL Warren, BA Ellingson, MT Stahl Journal of chemical information and modeling 50 (4), 572-584, 2010 | 1560 | 2010 |
| Molecular shape and medicinal chemistry: a perspective A Nicholls, GB McGaughey, RP Sheridan, AC Good, G Warren, M Mathieu, ... Journal of medicinal chemistry 53 (10), 3862-3886, 2010 | 330 | 2010 |
| Essential considerations for using protein–ligand structures in drug discovery GL Warren, TD Do, BP Kelley, A Nicholls, SD Warren Drug Discovery Today 17 (23-24), 1270-1281, 2012 | 187 | 2012 |
| How to do an evaluation: pitfalls and traps PCD Hawkins, GL Warren, AG Skillman, A Nicholls Journal of computer-aided molecular design 22 (3), 179-190, 2008 | 184 | 2008 |
| Identification of 4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a … DA Heerding, N Rhodes, JD Leber, TJ Clark, RM Keenan, LV Lafrance, ... Journal of medicinal chemistry 51 (18), 5663-5679, 2008 | 175 | 2008 |
| POSIT: flexible shape-guided docking for pose prediction BP Kelley, SP Brown, GL Warren, SW Muchmore Journal of Chemical Information and Modeling 55 (8), 1771-1780, 2015 | 130 | 2015 |
| Outcome of the first wwPDB/CCDC/D3R ligand validation workshop PD Adams, K Aertgeerts, C Bauer, JA Bell, HM Berman, TN Bhat, ... Structure 24 (4), 502-508, 2016 | 68 | 2016 |
| Composition analysis of α-helices in thermophilic organisms GL Warren, GA Petsko Protein Engineering, Design and Selection 8 (9), 905-913, 1995 | 59 | 1995 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [article v1. 0] DF Hahn, CI Bayly, ML Boby, HEB Macdonald, JD Chodera, V Gapsys, ... Living journal of computational molecular science 4 (1), 2022 | 42 | 2022 |
| Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists J Jin, D Dhanak, SD Knight, K Widdowson, N Aiyar, D Naselsky, ... Bioorganic & medicinal chemistry letters 15 (13), 3229-3232, 2005 | 35 | 2005 |
| Biomolecular solvation structure revealed by molecular dynamics simulations ME Wall, G Calabró, CI Bayly, DL Mobley, GL Warren Journal of the American Chemical Society 141 (11), 4711-4720, 2019 | 32 | 2019 |
| Improved ligand geometries in crystallographic refinement using AFITT in PHENIX PA Janowski, NW Moriarty, BP Kelley, DA Case, DM York, PD Adams, ... Acta Crystallographica Section D: Structural Biology 72 (9), 1062-1072, 2016 | 30 | 2016 |
| The application of statistical methods to cognate docking: a path forward? PCD Hawkins, BP Kelley, GL Warren Journal of Chemical Information and Modeling 54 (5), 1339-1355, 2014 | 20 | 2014 |
| Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations NM Lim, M Osato, GL Warren, DL Mobley Journal of chemical theory and computation 16 (4), 2778-2794, 2020 | 12 | 2020 |
| NMR structure calculation methods for large proteins Application of torsion angle dynamics and distance geometry/simulated annealing to the 269-residue protein serine protease PB92 Y Karimi-Nejad, LW GREGORY, D SCHIPPER, AT BRÜNGER, ... Molecular Physics 95 (6), 1099-1112, 1998 | 12 | 1998 |
| Urotensin-II receptor antagonists D Dhanak, SD Knight, GL Warren US Patent 6,818,655, 2004 | 8 | 2004 |
| Scoring drug-receptor interactions GL Warren, SD Warren | 4 | 2011 |
| Docking algorithms and scoring functions; state-of-the-art and current limitations GL Warren, CE Peishoff, MS Head Computational and Structural Approaches to Drug Discovery, 137-154, 2007 | 4 | 2007 |
