Alan P. Graves
Affiliations: | 2007 | Biophysics | University of California, San Francisco, San Francisco, CA |
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"Alan Graves"Mean distance: 9.91 | S | N | B | C | P |
Parents
Sign in to add mentor| Brian K. Shoichet | grad student | 2007 | UCSF | |
| (Probing the boundaries of molecular docking with decoys and model systems.) | ||||
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Publications
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| Wan S, Bhati AP, Wright DW, et al. (2022) Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. Journal of Chemical Information and Modeling |
| Cui G, Graves AP, Manas ES. (2019) GRAM: a True Null Model for Relative Binding Affinity Predictions. Journal of Chemical Information and Modeling |
| Graves AP, Wall ID, Edge CM, et al. (2017) A Perspective on Water Site Prediction Methods for Structure Based Drug Design. Current Topics in Medicinal Chemistry |
| Boyce SE, Mobley DL, Rocklin GJ, et al. (2009) Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. Journal of Molecular Biology. 394: 747-63 |
| Graves AP, Shivakumar DM, Boyce SE, et al. (2008) Rescoring docking hit lists for model cavity sites: predictions and experimental testing. Journal of Molecular Biology. 377: 914-34 |
| Mobley DL, Graves AP, Chodera JD, et al. (2007) Predicting absolute ligand binding free energies to a simple model site. Journal of Molecular Biology. 371: 1118-34 |
| Graves AP, Brenk R, Shoichet BK. (2005) Decoys for docking. Journal of Medicinal Chemistry. 48: 3714-28 |