| 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 | 1923 | 2006 |
| Validation studies of the site-directed docking program LibDock SN Rao, MS Head, A Kulkarni, JM LaLonde Journal of chemical information and modeling 47 (6), 2159-2171, 2007 | 362 | 2007 |
| Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group M Lobera, KP Madauss, DT Pohlhaus, QG Wright, M Trocha, DR Schmidt, ... Nature chemical biology 9 (5), 319-325, 2013 | 361 | 2013 |
| Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality D Lee, SA Long, JL Adams, G Chan, KS Vaidya, TA Francis, K Kikly, ... Journal of Biological Chemistry 275 (21), 16007-16014, 2000 | 318 | 2000 |
| Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality D Lee, SA Long, JL Adams, G Chan, KS Vaidya, TA Francis, K Kikly, ... Journal of Biological Chemistry 275 (21), 16007-16014, 2000 | 318 | 2000 |
| Discovery of a novel and potent class of FabI-directed antibacterial agents DJ Payne, WH Miller, V Berry, J Brosky, WJ Burgess, E Chen, ... Antimicrobial agents and chemotherapy 46 (10), 3118-3124, 2002 | 203 | 2002 |
| Indole naphthyridinones as inhibitors of bacterial enoyl-ACP reductases FabI and FabK MA Seefeld, WH Miller, KA Newlander, WJ Burgess, WE DeWolf, ... Journal of medicinal chemistry 46 (9), 1627-1635, 2003 | 199 | 2003 |
| Refined structures of β-ketoacyl-acyl carrier protein synthase III X Qiu, CA Janson, WW Smith, M Head, J Lonsdale, AK Konstantinidis Journal of molecular biology 307 (1), 341-356, 2001 | 189 | 2001 |
| “Mining minima”: direct computation of conformational free energy MS Head, JA Given, MK Gilson The Journal of Physical Chemistry A 101 (8), 1609-1618, 1997 | 187 | 1997 |
| Localized changes in the gp120 envelope glycoprotein confer resistance to human immunodeficiency virus entry inhibitors BMS-806 and# 155 N Madani, AL Perdigoto, K Srinivasan, JM Cox, JJ Chruma, J LaLonde, ... Journal of virology 78 (7), 3742-3752, 2004 | 172 | 2004 |
| Defining and Combating the Mechanisms of Triclosan Resistance in Clinical Isolates of Staphylococcus aureus F Fan, K Yan, NG Wallis, S Reed, TD Moore, SF Rittenhouse, ... Antimicrobial agents and chemotherapy 46 (11), 3343-3347, 2002 | 151 | 2002 |
| Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI) WH Miller, MA Seefeld, KA Newlander, IN Uzinskas, WJ Burgess, ... Journal of medicinal chemistry 45 (15), 3246-3256, 2002 | 149 | 2002 |
| Discovery and characterization of a cell-permeable, small-molecule c-Abl kinase activator that binds to the myristoyl binding site J Yang, N Campobasso, MP Biju, K Fisher, XQ Pan, J Cottom, S Galbraith, ... Chemistry & biology 18 (2), 177-186, 2011 | 137 | 2011 |
| Blind docking of pharmaceutically relevant compounds using RosettaLigand IW Davis, K Raha, MS Head, D Baker Protein science 18 (9), 1998-2002, 2009 | 112 | 2009 |
| First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling RA Daines, I Pendrak, K Sham, GS Van Aller, AK Konstantinidis, ... Journal of medicinal chemistry 46 (1), 5-8, 2003 | 110 | 2003 |
| Discovery of aminofurazan-azabenzimidazoles as inhibitors of Rho-kinase with high kinase selectivity and antihypertensive activity RA Stavenger, H Cui, SE Dowdell, RG Franz, DE Gaitanopoulos, ... Journal of medicinal chemistry 50 (1), 2-5, 2007 | 88 | 2007 |
| Thermodynamic linkage between the binding of protons and inhibitors to HIV‐1 protease J Trylska, J Antosiewicz, M Geller, CN Hodge, RM Klabe, MS Head, ... Protein Science 8 (1), 180-195, 1999 | 85 | 1999 |
| A new class of models for computing receptor-ligand binding affinities MK Gilson, JA Given, MS Head Chemistry & biology 4 (2), 87-92, 1997 | 84 | 1997 |
| Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors DS Yamashita, RW Marquis, R Xie, SD Nidamarthy, HJ Oh, JU Jeong, ... Journal of medicinal chemistry 49 (5), 1597-1612, 2006 | 80 | 2006 |
| Conformationally constrained 1, 3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K RW Marquis, DS Yamashita, Y Ru, SM LoCastro, HJ Oh, KF Erhard, ... Journal of medicinal chemistry 41 (19), 3563-3567, 1998 | 73 | 1998 |
