Sherman W - Search Results

1

Rigorous Free Energy Simulations in Virtual Screening.

Cournia Z, Allen BK, Beuming T, Pearlman DA, Radak BK, Sherman W. Cournia Z, et al. Among authors: sherman w. J Chem Inf Model. 2020 Sep 28;60(9):4153-4169. doi: 10.1021/acs.jcim.0c00116. Epub 2020 Jun 16. J Chem Inf Model. 2020. PMID: 32539386

2

High-energy water sites determine peptide binding affinity and specificity of PDZ domains.

Beuming T, Farid R, Sherman W. Beuming T, et al. Among authors: sherman w. Protein Sci. 2009 Aug;18(8):1609-19. doi: 10.1002/pro.177. Protein Sci. 2009. PMID: 19569188 Free PMC article.

3

Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring.

Sastry GM, Dixon SL, Sherman W. Sastry GM, et al. Among authors: sherman w. J Chem Inf Model. 2011 Oct 24;51(10):2455-66. doi: 10.1021/ci2002704. Epub 2011 Sep 15. J Chem Inf Model. 2011. PMID: 21870862

4

Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization.

Beuming T, Che Y, Abel R, Kim B, Shanmugasundaram V, Sherman W. Beuming T, et al. Among authors: sherman w. Proteins. 2012 Mar;80(3):871-83. doi: 10.1002/prot.23244. Epub 2011 Dec 16. Proteins. 2012. PMID: 22223256

5

Computer-aided drug design of falcipain inhibitors: virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis.

Shah F, Gut J, Legac J, Shivakumar D, Sherman W, Rosenthal PJ, Avery MA. Shah F, et al. Among authors: sherman w. J Chem Inf Model. 2012 Mar 26;52(3):696-710. doi: 10.1021/ci2005516. Epub 2012 Feb 28. J Chem Inf Model. 2012. PMID: 22332946

6

Current assessment of docking into GPCR crystal structures and homology models: successes, challenges, and guidelines.

Beuming T, Sherman W. Beuming T, et al. Among authors: sherman w. J Chem Inf Model. 2012 Dec 21;52(12):3263-77. doi: 10.1021/ci300411b. Epub 2012 Nov 15. J Chem Inf Model. 2012. PMID: 23121495

7

Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement.

Pala D, Beuming T, Sherman W, Lodola A, Rivara S, Mor M. Pala D, et al. Among authors: sherman w. J Chem Inf Model. 2013 Apr 22;53(4):821-35. doi: 10.1021/ci4000147. Epub 2013 Apr 9. J Chem Inf Model. 2013. PMID: 23541165

8

Improved docking of polypeptides with Glide.

Tubert-Brohman I, Sherman W, Repasky M, Beuming T. Tubert-Brohman I, et al. Among authors: sherman w. J Chem Inf Model. 2013 Jul 22;53(7):1689-99. doi: 10.1021/ci400128m. Epub 2013 Jul 10. J Chem Inf Model. 2013. PMID: 23800267

9

Water networks contribute to enthalpy/entropy compensation in protein-ligand binding.

Breiten B, Lockett MR, Sherman W, Fujita S, Al-Sayah M, Lange H, Bowers CM, Heroux A, Krilov G, Whitesides GM. Breiten B, et al. Among authors: sherman w. J Am Chem Soc. 2013 Oct 16;135(41):15579-84. doi: 10.1021/ja4075776. Epub 2013 Oct 3. J Am Chem Soc. 2013. PMID: 24044696

10

Predicting GPCR promiscuity using binding site features.

Levit A, Beuming T, Krilov G, Sherman W, Niv MY. Levit A, et al. Among authors: sherman w. J Chem Inf Model. 2014 Jan 27;54(1):184-94. doi: 10.1021/ci400552z. Epub 2013 Dec 27. J Chem Inf Model. 2014. PMID: 24328091

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