| Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes RA Friesner, RB Murphy, MP Repasky, LL Frye, JR Greenwood, ... Journal of medicinal chemistry 49 (21), 6177-6196, 2006 | 6364 | 2006 |
| Cutting edge: Collaboration gets the most out of software A Morin, B Eisenbraun, J Key, PC Sanschagrin, MA Timony, M Ottaviano, ... elife 2, e01456, 2013 | 896 | 2013 |
| Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm ML Raymer, PC Sanschagrin, WF Punch, S Venkataraman, ED Goodman, ... Journal of Molecular Biology 265 (4), 445-464, 1997 | 226 | 1997 |
| SFCscore: scoring functions for affinity prediction of protein–ligand complexes CA Sotriffer, P Sanschagrin, H Matter, G Klebe Proteins: Structure, Function, and Bioinformatics 73 (2), 395-419, 2008 | 145 | 2008 |
| Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening MI Zavodszky, PC Sanschagrin, LA Kuhn, RS Korde Journal of computer-aided molecular design 16 (12), 883-902, 2002 | 131 | 2002 |
| The role of structure in antibody cross-reactivity between peptides and folded proteins L Craig, PC Sanschagrin, A Rozek, S Lackie, LA Kuhn, JK Scott Journal of molecular biology 281 (1), 183-201, 1998 | 115 | 1998 |
| The accessory subunit of mtDNA polymerase shares structural homology with aminoacyl-tRNA synthetases: implications for a dual role as a primer recognition factor and … L Fan, PC Sanschagrin, LS Kaguni, LA Kuhn Proceedings of the National Academy of Sciences 96 (17), 9527-9532, 1999 | 114 | 1999 |
| Cluster analysis of consensus water sites in thrombin and trypsin shows conservation between serine proteases and contributions to ligand specificity PC Sanschagrin, LA Kuhn Protein science 7 (10), 2054-2064, 1998 | 93 | 1998 |
| Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid M Podvinec, SP Lim, T Schmidt, M Scarsi, D Wen, LS Sonntag, ... Journal of medicinal chemistry 53 (4), 1483-1495, 2010 | 91 | 2010 |
| Improving database enrichment through ensemble docking S Rao, PC Sanschagrin, JR Greenwood, MP Repasky, W Sherman, ... Journal of Computer-Aided Molecular Design 22 (9), 621-627, 2008 | 84 | 2008 |
| Physicochemical descriptors to discriminate protein–protein interactions in permanent and transient complexes selected by means of machine learning algorithms P Block, J Paern, E Huellermeier, P Sanschagrin, CA Sotriffer, G Klebe PROTEINS: Structure, Function, and Bioinformatics 65 (3), 607-622, 2006 | 77 | 2006 |
| Simultaneous feature extraction and selection using a masking genetic algorithm ML Raymer, WF Punch, ED Goodman, PC Sanschagrin, LA Kuhn Proceedings of the 7th International Conference on Genetic Algorithms, 561-567, 1997 | 73 | 1997 |
| Chemical Interrogation of the Malaria Kinome ER Derbyshire, V Zuzarte‐Luís, AD Magalhães, N Kato, PC Sanschagrin, ... ChemBioChem 15 (13), 1920-1930, 2014 | 36 | 2014 |
| Strategies for antifilarial drug development MA Kron, LA Kuhn, PC Sanschagrin, M Hartlein, M Grotli, S Cusack J. Parasitol 89, S226-S235, 2003 | 10 | 2003 |
| Computational techniques for modeling protein-ligand interactions and their application to serine proteases and asparaginyl-tRNA synthetase. PC Sanschagrin | 1 | 2002 |
| Elucidating the Determinants of Conserved Protein Surface Solvation Using a Genetic Algorithm and Nearest Neighbor Classifier ML Raymer, PC Sanschagrin, WF Punch, ED Goodman, LA Kuhn | 1 | 1998 |
| Induced fit in database screening MI Zavodszky, PC Sanschagrin, LA Kuhn Journal of Molecular Graphics and Modelling 18 (4), 558, 2000 | | 2000 |
| How Proteins Fold, Flex, and Bind Other Molecules LA Kuhn, V Schnecke, ML Raymer, PC Sanschagrin | | 1999 |
| Identifying the Determinants of Conserved Protein Solvation ML Raymer, PC Sanschagrin, LA Kuhn | | 1998 |
| Discovering the Chemistry of Conserved First-Shell and Active-Site Hydration in Proteins Using Pattern Classification with a Genetic Algorithm ML Raymer, WF Punch, PC Sanschagrin, ED Goodman, LA Kuhn | | 1997 |
