Alan P. Graves - Publications
Affiliations: | 2007 | Biophysics | University of California, San Francisco, San Francisco, CA |
Year | Citation | Score | |||
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2022 | Wan S, Bhati AP, Wright DW, Wall ID, Graves AP, Green D, Coveney PV. Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. Journal of Chemical Information and Modeling. PMID 35508076 DOI: 10.1021/acs.jcim.2c00255 | 0.632 | |||
2019 | Cui G, Graves AP, Manas ES. GRAM: a True Null Model for Relative Binding Affinity Predictions. Journal of Chemical Information and Modeling. PMID 31874032 DOI: 10.1021/acs.jcim.9b00939 | 0.503 | |||
2017 | Graves AP, Wall ID, Edge CM, Woolven JM, Cui G, Le Gall A, Hong X, Raha K, Manas ES. A Perspective on Water Site Prediction Methods for Structure Based Drug Design. Current Topics in Medicinal Chemistry. PMID 28460610 DOI: 10.2174/1568026617666170427095035 | 0.36 | |||
2009 | Boyce SE, Mobley DL, Rocklin GJ, Graves AP, Dill KA, Shoichet BK. Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. Journal of Molecular Biology. 394: 747-63. PMID 19782087 DOI: 10.1016/J.Jmb.2009.09.049 | 0.437 | |||
2008 | Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK. Rescoring docking hit lists for model cavity sites: predictions and experimental testing. Journal of Molecular Biology. 377: 914-34. PMID 18280498 DOI: 10.1016/J.Jmb.2008.01.049 | 0.646 | |||
2007 | Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA. Predicting absolute ligand binding free energies to a simple model site. Journal of Molecular Biology. 371: 1118-34. PMID 17599350 DOI: 10.1016/J.Jmb.2007.06.002 | 0.799 | |||
2005 | Graves AP, Brenk R, Shoichet BK. Decoys for docking. Journal of Medicinal Chemistry. 48: 3714-28. PMID 15916423 DOI: 10.1021/Jm0491187 | 0.652 | |||
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