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Alan P. Graves - Publications

Affiliations: 
2007 Biophysics University of California, San Francisco, San Francisco, CA 
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7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.631
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  0.502
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  0.442
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  0.642
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  0.796
2005 Graves AP, Brenk R, Shoichet BK. Decoys for docking. Journal of Medicinal Chemistry. 48: 3714-28. PMID 15916423 DOI: 10.1021/Jm0491187  0.649
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