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CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.
Carlson HA, Smith RD, Damm-Ganamet KL, Stuckey JA, Ahmed A, Convery MA, Somers DO, Kranz M, Elkins PA, Cui G, Peishoff CE, Lambert MH, Dunbar JB Jr. Carlson HA, et al. Among authors: dunbar jb jr. J Chem Inf Model. 2016 Jun 27;56(6):1063-77. doi: 10.1021/acs.jcim.5b00523. Epub 2016 May 17. J Chem Inf Model. 2016. PMID: 27149958 Free PMC article.
Biophysical limits of protein-ligand binding.
Smith RD, Engdahl AL, Dunbar JB Jr, Carlson HA. Smith RD, et al. Among authors: dunbar jb jr. J Chem Inf Model. 2012 Aug 27;52(8):2098-106. doi: 10.1021/ci200612f. Epub 2012 Jul 18. J Chem Inf Model. 2012. PMID: 22713103 Free PMC article.
CSAR data set release 2012: ligands, affinities, complexes, and docking decoys.
Dunbar JB Jr, Smith RD, Damm-Ganamet KL, Ahmed A, Esposito EX, Delproposto J, Chinnaswamy K, Kang YN, Kubish G, Gestwicki JE, Stuckey JA, Carlson HA. Dunbar JB Jr, et al. J Chem Inf Model. 2013 Aug 26;53(8):1842-52. doi: 10.1021/ci4000486. Epub 2013 May 10. J Chem Inf Model. 2013. PMID: 23617227 Free PMC article.
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge.
Smith RD, Damm-Ganamet KL, Dunbar JB Jr, Ahmed A, Chinnaswamy K, Delproposto JE, Kubish GM, Tinberg CE, Khare SD, Dou J, Doyle L, Stuckey JA, Baker D, Carlson HA. Smith RD, et al. Among authors: dunbar jb jr. J Chem Inf Model. 2016 Jun 27;56(6):1022-31. doi: 10.1021/acs.jcim.5b00387. Epub 2015 Oct 9. J Chem Inf Model. 2016. PMID: 26419257 Free PMC article.
39 results