Graves AP - Search Results

1

Predicting absolute ligand binding free energies to a simple model site.

Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA. Mobley DL, et al. Among authors: graves ap. J Mol Biol. 2007 Aug 24;371(4):1118-34. doi: 10.1016/j.jmb.2007.06.002. Epub 2007 Jun 8. J Mol Biol. 2007. PMID: 17599350 Free PMC article.

2

Rescoring docking hit lists for model cavity sites: predictions and experimental testing.

Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK. Graves AP, et al. J Mol Biol. 2008 Mar 28;377(3):914-34. doi: 10.1016/j.jmb.2008.01.049. Epub 2008 Jan 30. J Mol Biol. 2008. PMID: 18280498 Free PMC article.

3

Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.

Boyce SE, Mobley DL, Rocklin GJ, Graves AP, Dill KA, Shoichet BK. Boyce SE, et al. Among authors: graves ap. J Mol Biol. 2009 Dec 11;394(4):747-63. doi: 10.1016/j.jmb.2009.09.049. Epub 2009 Sep 24. J Mol Biol. 2009. PMID: 19782087 Free PMC article.

4

Decoys for docking.

Graves AP, Brenk R, Shoichet BK. Graves AP, et al. J Med Chem. 2005 Jun 2;48(11):3714-28. doi: 10.1021/jm0491187. J Med Chem. 2005. PMID: 15916423 Free PMC article.

5

GRAM: A True Null Model for Relative Binding Affinity Predictions.

Cui G, Graves AP, Manas ES. Cui G, et al. Among authors: graves ap. J Chem Inf Model. 2020 Jan 27;60(1):11-16. doi: 10.1021/acs.jcim.9b00939. Epub 2020 Jan 2. J Chem Inf Model. 2020. PMID: 31874032

6

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.

Wan S, Bhati AP, Wright DW, Wall ID, Graves AP, Green D, Coveney PV. Wan S, et al. Among authors: graves ap. J Chem Inf Model. 2022 May 23;62(10):2561-2570. doi: 10.1021/acs.jcim.2c00255. Epub 2022 May 4. J Chem Inf Model. 2022. PMID: 35508076 Free PMC article.

7

A Perspective on Water Site Prediction Methods for Structure Based Drug Design.

Graves AP, Wall ID, Edge CM, Woolven JM, Cui G, Le Gall A, Hong X, Raha K, Manas ES. Graves AP, et al. Curr Top Med Chem. 2017;17(23):2599-2616. doi: 10.2174/1568026617666170427095035. Curr Top Med Chem. 2017. PMID: 28460610 Review.

8

Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).

Lawhorn BG, Philp J, Zhao Y, Louer C, Hammond M, Cheung M, Fries H, Graves AP, Shewchuk L, Wang L, Cottom JE, Qi H, Zhao H, Totoritis R, Zhang G, Schwartz B, Li H, Sweitzer S, Holt DA, Gatto GJ Jr, Kallander LS. Lawhorn BG, et al. Among authors: graves ap. J Med Chem. 2015 Sep 24;58(18):7431-48. doi: 10.1021/acs.jmedchem.5b00931. Epub 2015 Sep 10. J Med Chem. 2015. PMID: 26355916

9

Substituent Effects on Drug-Receptor H-bond Interactions: Correlations Useful for the Design of Kinase Inhibitors.

Lawhorn BG, Philp J, Graves AP, Holt DA, Gatto GJ Jr, Kallander LS. Lawhorn BG, et al. Among authors: graves ap. J Med Chem. 2016 Dec 8;59(23):10629-10641. doi: 10.1021/acs.jmedchem.6b01342. Epub 2016 Nov 22. J Med Chem. 2016. PMID: 27933961

10

Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38α, and B-Raf.

Patterson JR, Graves AP, Stoy P, Cheung M, Desai TA, Fries H, Gatto GJ Jr, Holt DA, Shewchuk L, Totoritis R, Wang L, Kallander LS. Patterson JR, et al. Among authors: graves ap. J Med Chem. 2021 Nov 11;64(21):15651-15670. doi: 10.1021/acs.jmedchem.1c00700. Epub 2021 Oct 26. J Med Chem. 2021. PMID: 34699203

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