| QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020 | 589 | 2020 |
| Recognizing pitfalls in virtual screening: a critical review T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, ... Journal of chemical information and modeling 52 (4), 867-881, 2012 | 467 | 2012 |
| Encyclopedia of computational chemistry PR Schleyer (No Title), 1998 | 465 | 1998 |
| System and method of automatically generating chemical compounds with desired properties DK Agrafiotis, RF Bone, FR Salemme, RM Soll US Patent 5,463,564, 1995 | 297 | 1995 |
| Feature selection for structure− activity correlation using binary particle swarms DK Agrafiotis, W Cedeño Journal of medicinal chemistry 45 (5), 1098-1107, 2002 | 242 | 2002 |
| Stochastic proximity embedding DK Agrafiotis Journal of computational chemistry 24 (10), 1215-1221, 2003 | 218 | 2003 |
| On the use of neural network ensembles in QSAR and QSPR DK Agrafiotis, W Cedeno, VS Lobanov Journal of chemical information and computer sciences 42 (4), 903-911, 2002 | 204 | 2002 |
| Stochastic algorithms for maximizing molecular diversity DK Agrafiotis Journal of chemical information and computer sciences 37 (5), 841-851, 1997 | 192 | 1997 |
| Method, system and computer program product for non-linear mapping of multi-dimensional data DK Agrafiotis, VS Lobanov, FR Salemme US Patent 6,571,227, 2003 | 173 | 2003 |
| Robotic measurement of arm movements after stroke establishes biomarkers of motor recovery HI Krebs, M Krams, DK Agrafiotis, A DiBernardo, JC Chavez, GS Littman, ... Stroke 45 (1), 200-204, 2014 | 157 | 2014 |
| Combinatorial informatics in the post-genomics era DK Agrafiotis, VS Lobanov, FR Salemme Nature Reviews Drug Discovery 1 (5), 337-346, 2002 | 156 | 2002 |
| System and method of automatically generating chemical compounds with desired properties DK Agrafiotis, RF Bone, FR Salemme, RM Soll US Patent 5,574,656, 1996 | 131 | 1996 |
| A self-organizing principle for learning nonlinear manifolds DK Agrafiotis, H Xu Proceedings of the National Academy of Sciences 99 (25), 15869-15872, 2002 | 130 | 2002 |
| Fast determination of the optimal rotational matrix for macromolecular superpositions P Liu, DK Agrafiotis, DL Theobald Journal of computational chemistry 31 (7), 1561-1563, 2010 | 128 | 2010 |
| 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 | 127 | 2007 |
| System, method and computer program product for identifying chemical compounds having desired properties DK Agrafiotis, RF Bone, FR Salemme, RM Soll US Patent 6,421,612, 2002 | 124 | 2002 |
| Advances in diversity profiling and combinatorial series design DK Agrafiotis, JC Myslik, FR Salemme Molecular diversity 4, 1-22, 1998 | 121 | 1998 |
| Multiobjective optimization of combinatorial libraries DK Agrafiotis IBM Journal of Research and Development 45 (3.4), 545-566, 2001 | 114 | 2001 |
| A QSAR model of hERG binding using a large, diverse, and internally consistent training set M Seierstad, DK Agrafiotis Chemical biology & drug design 67 (4), 284-296, 2006 | 106 | 2006 |
| System, method, and computer program for at least partially automatically generating chemical compounds having desired properties DK Agrafiotis, RF Bone, FR Salemme, RM Soll US Patent 5,684,711, 1997 | 106 | 1997 |
