| Rescoring docking hit lists for model cavity sites: predictions and experimental testing AP Graves, DM Shivakumar, SE Boyce, MP Jacobson, DA Case, ... Journal of molecular biology 377 (3), 914-934, 2008 | 233 | 2008 |
| Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site SE Boyce, DL Mobley, GJ Rocklin, AP Graves, KA Dill, BK Shoichet Journal of molecular biology 394 (4), 747-763, 2009 | 211 | 2009 |
| Probing molecular docking in a charged model binding site R Brenk, SW Vetter, SE Boyce, DB Goodin, BK Shoichet Journal of molecular biology 357 (5), 1449-1470, 2006 | 87 | 2006 |
| Blind prediction of charged ligand binding affinities in a model binding site GJ Rocklin, SE Boyce, M Fischer, I Fish, DL Mobley, BK Shoichet, KA Dill Journal of molecular biology 425 (22), 4569-4583, 2013 | 62 | 2013 |
| Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities S Barelier, SE Boyce, I Fish, M Fischer, DB Goodin, BK Shoichet PLoS One 8 (7), e69153, 2013 | 29 | 2013 |
| Avoiding accuracy-limiting pitfalls in the study of protein-ligand interactions with isothermal titration calorimetry SE Boyce, J Tellinghuisen, JD Chodera bioRxiv, 023796, 2015 | 24 | 2015 |
| Dissecting the Contribution of Kinase Conformational Reorganization Energies to Inhibitor Selectivity SM Hanson, L Rodriguez, JM Behr, A Rizzi, DL Parton, KA Beauchamp, ... Biophysical Journal 110 (3), 545a, 2016 | | 2016 |
| Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities B Shoichet, S Barelier, SE Boyce, I Fish, M Fischer, DB Goodin, ... | | 2013 |
| Lessons learned from predicting binding free energies in model binding sites DL Mobley, S Boyce, G Rocklin, BK Shoichet, KA Dill ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237, 2009 | | 2009 |
| Model systems for molecular docking: Understanding molecular recognition in polar and charged binding sites SE Boyce University of California, San Francisco, 2009 | | 2009 |
| COMP 21-Druggability and chemical space in fragment docking BK Shoichet, K Babaoglu, D Teotico, S Boyce, J Hert ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 236, 2008 | | 2008 |
| COMP 44-Calculating binding energies using molecular dynamics simulations and GB/SA: Application to protein-ligand docking in AMBERScore. DM Shivakumar, AP Graves, S Boyce, DA Case, BK Shoichet ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 236, 2008 | | 2008 |
| Understanding hits and decoys in molecular docking B Shoichet, R Brenk, S Boyce ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 231, 2006 | | 2006 |
