| Discovery of nanomolar ligands for 7-transmembrane G-protein-coupled receptors from a diverse N-(substituted) glycine peptoid library RN Zuckermann, EJ Martin, DC Spellmeyer, GB Stauber, KR Shoemaker, ... Journal of medicinal chemistry 37 (17), 2678-2685, 1994 | 665 | 1994 |
| Measuring diversity: experimental design of combinatorial libraries for drug discovery EJ Martin, JM Blaney, MA Siani, DC Spellmeyer, AK Wong, WH Moos Journal of medicinal chemistry 38 (9), 1431-1436, 1995 | 483 | 1995 |
| 3-D pharmacophores in drug discovery JS Mason, AC Good, EJ Martin Current pharmaceutical design 7 (7), 567-597, 2001 | 342 | 2001 |
| Beyond mere diversity: tailoring combinatorial libraries for drug discovery EJ Martin, RE Critchlow Journal of combinatorial chemistry 1 (1), 32-45, 1999 | 215 | 1999 |
| Barriers to rotation adjacent to double bonds KB Wiberg, E Martin Journal of the American Chemical Society 107 (18), 5035-5041, 1985 | 198 | 1985 |
| Conformational sampling of bioactive molecules: a comparative study DK Agrafiotis, AC Gibbs, F Zhu, S Izrailev, E Martin Journal of chemical information and modeling 47 (3), 1067-1086, 2007 | 134 | 2007 |
| The discovery of tetrahydro-β-carbolines as inhibitors of the kinesin Eg5 PA Barsanti, W Wang, ZJ Ni, D Duhl, N Brammeier, E Martin, D Bussiere, ... Bioorganic & medicinal chemistry letters 20 (1), 157-160, 2010 | 112 | 2010 |
| Computational approaches for combinatorial library design and molecular diversity analysis JM Blaney, EJ Martin Current opinion in chemical biology 1 (1), 54-59, 1997 | 88 | 1997 |
| All-Assay-Max2 pQSAR: Activity Predictions as Accurate as Four-Concentration IC50s for 8558 Novartis Assays EJ Martin, VR Polyakov, XW Zhu, L Tian, P Mukherjee, X Liu Journal of chemical information and modeling 59 (10), 4450-4459, 2019 | 85 | 2019 |
| Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds EJ Martin, VR Polyakov, L Tian, RC Perez Journal of chemical information and modeling 57 (8), 2077-2088, 2017 | 82 | 2017 |
| In silico generation of novel, drug-like chemical matter using the LSTM neural network P Ertl, R Lewis, E Martin, V Polyakov arXiv preprint arXiv:1712.07449, 2017 | 79 | 2017 |
| Profile-QSAR: A Novel meta-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity E Martin, P Mukherjee, D Sullivan, J Jansen Journal of chemical information and modeling 51 (8), 1942-1956, 2011 | 77 | 2011 |
| Target-biased scoring approaches and expert systems in structure-based virtual screening JM Jansen, EJ Martin Current opinion in chemical biology 8 (4), 359-364, 2004 | 76 | 2004 |
| Conformational analysis of macrocycles: finding what common search methods miss P Bonnet, DK Agrafiotis, F Zhu, E Martin Journal of chemical information and modeling 49 (10), 2242-2259, 2009 | 73 | 2009 |
| Toxicity of human hemoglobin solution infused into rabbits CT White, AJ Murray, JR Greene, DJ Smith, F Medina, GT Makovec, ... The Journal of laboratory and clinical medicine 108 (2), 117-120, 1986 | 72 | 1986 |
| A molecular mechanics valence force field for sulfonamides derived by ab initio methods JB Nicholas, R Vance, E Martin, BJ Burke, AJ Hopfinger The Journal of Physical Chemistry 95 (24), 9803-9811, 1991 | 64 | 1991 |
| Toward the validation of maternal embryonic leucine zipper kinase: discovery, optimization of highly potent and selective inhibitors, and preliminary biology insight BB Touré, J Giraldes, T Smith, ER Sprague, Y Wang, S Mathieu, Z Chen, ... Journal of medicinal chemistry 59 (10), 4711-4723, 2016 | 54 | 2016 |
| AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC50 Training Data EJ Martin, DC Sullivan Journal of chemical information and modeling 48 (4), 861-872, 2008 | 47 | 2008 |
| Fusion of disubstituted benzenes. E Martin, SH Yalkowsky, JE Wells J. Pharm. Sci., 68 (5), 565-8, 1979 | 47 | 1979 |
| Does combinatorial chemistry obviate computer‐aided drug design? EJ Martin, DC Spellmeyer, RE Critchlow Jr, JM Blaney Reviews in computational chemistry, 75-100, 1996 | 45 | 1996 |