| Improved protein–ligand docking using GOLD ML Verdonk, JC Cole, MJ Hartshorn, CW Murray, RD Taylor Proteins: Structure, Function, and Bioinformatics 52 (4), 609-623, 2003 | 3329 | 2003 |
| Diverse, high-quality test set for the validation of protein− ligand docking performance MJ Hartshorn, ML Verdonk, G Chessari, SC Brewerton, WTM Mooij, ... Journal of medicinal chemistry 50 (4), 726-741, 2007 | 667 | 2007 |
| A new test set for validating predictions of protein–ligand interaction JWM Nissink, C Murray, M Hartshorn, ML Verdonk, JC Cole, R Taylor Proteins: structure, function, and bioinformatics 49 (4), 457-471, 2002 | 546 | 2002 |
| Virtual screening using protein− ligand docking: avoiding artificial enrichment ML Verdonk, V Berdini, MJ Hartshorn, WTM Mooij, CW Murray, RD Taylor, ... Journal of chemical information and computer sciences 44 (3), 793-806, 2004 | 495 | 2004 |
| Modeling water molecules in protein− ligand docking using GOLD ML Verdonk, G Chessari, JC Cole, MJ Hartshorn, CW Murray, ... Journal of medicinal chemistry 48 (20), 6504-6515, 2005 | 469 | 2005 |
| General and targeted statistical potentials for protein–ligand interactions WTM Mooij, ML Verdonk Proteins: Structure, Function, and Bioinformatics 61 (2), 272-287, 2005 | 410 | 2005 |
| IsoStar: a library of information about nonbonded interactions IJ Bruno, JC Cole, JPM Lommerse, RS Rowland, R Taylor, ML Verdonk Journal of computer-aided molecular design 11, 525-537, 1997 | 398 | 1997 |
| Experiences in fragment-based drug discovery CW Murray, ML Verdonk, DC Rees Trends in pharmacological sciences 33 (5), 224-232, 2012 | 301 | 2012 |
| SuperStar: a knowledge-based approach for identifying interaction sites in proteins ML Verdonk, JC Cole, R Taylor Journal of molecular biology 289 (4), 1093-1108, 1999 | 275 | 1999 |
| The consequences of translational and rotational entropy lost by small molecules on binding to proteins CW Murray, ML Verdonk Journal of computer-aided molecular design 16, 741-753, 2002 | 257 | 2002 |
| Fragment-based screening using X-ray crystallography and NMR spectroscopy H Jhoti, A Cleasby, M Verdonk, G Williams Current opinion in chemical biology 11 (5), 485-493, 2007 | 202 | 2007 |
| Potential and limitations of ensemble docking O Korb, TSG Olsson, SJ Bowden, RJ Hall, ML Verdonk, JW Liebeschuetz, ... Journal of chemical information and modeling 52 (5), 1262-1274, 2012 | 187 | 2012 |
| Identification of inhibitors of protein kinase B using fragment-based lead discovery G Saxty, SJ Woodhead, V Berdini, TG Davies, ML Verdonk, PG Wyatt, ... Journal of medicinal chemistry 50 (10), 2293-2296, 2007 | 160 | 2007 |
| Protein− ligand docking against non-native protein conformers ML Verdonk, PN Mortenson, RJ Hall, MJ Hartshorn, CW Murray Journal of chemical information and modeling 48 (11), 2214-2225, 2008 | 152 | 2008 |
| Docking performance of fragments and druglike compounds ML Verdonk, I Giangreco, RJ Hall, O Korb, PN Mortenson, CW Murray Journal of medicinal chemistry 54 (15), 5422-5431, 2011 | 143 | 2011 |
| SuperStar: improved knowledge-based interaction fields for protein binding sites ML Verdonk, JC Cole, P Watson, V Gillet, P Willett Journal of molecular biology 307 (3), 841-859, 2001 | 137 | 2001 |
| Prediction of binding modes for ligands in the cytochromes P450 and other heme‐containing proteins SB Kirton, CW Murray, ML Verdonk, RD Taylor Proteins: Structure, Function, and Bioinformatics 58 (4), 836-844, 2005 | 124 | 2005 |
| Practical high-quality electrostatic potential surfaces for drug discovery using a graph-convolutional deep neural network PC Rathi, RF Ludlow, ML Verdonk Journal of medicinal chemistry 63 (16), 8778-8790, 2019 | 116 | 2019 |
| Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization? J Michel, ML Verdonk, JW Essex Journal of medicinal chemistry 49 (25), 7427-7439, 2006 | 115 | 2006 |
| Detection of secondary binding sites in proteins using fragment screening RF Ludlow, ML Verdonk, HK Saini, IJ Tickle, H Jhoti Proceedings of the National Academy of Sciences 112 (52), 15910-15915, 2015 | 112 | 2015 |
