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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. Among authors: smith rd. 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.
Binding MOAD (Mother Of All Databases).
Hu L, Benson ML, Smith RD, Lerner MG, Carlson HA. Hu L, et al. Among authors: smith rd. Proteins. 2005 Aug 15;60(3):333-40. doi: 10.1002/prot.20512. Proteins. 2005. PMID: 15971202 Free article.
Exploring protein-ligand recognition with Binding MOAD.
Smith RD, Hu L, Falkner JA, Benson ML, Nerothin JP, Carlson HA. Smith RD, et al. J Mol Graph Model. 2006 May;24(6):414-25. doi: 10.1016/j.jmgm.2005.08.002. Epub 2005 Sep 15. J Mol Graph Model. 2006. PMID: 16168689
Binding MOAD, a high-quality protein-ligand database.
Benson ML, Smith RD, Khazanov NA, Dimcheff B, Beaver J, Dresslar P, Nerothin J, Carlson HA. Benson ML, et al. Among authors: smith rd. Nucleic Acids Res. 2008 Jan;36(Database issue):D674-8. doi: 10.1093/nar/gkm911. Epub 2007 Nov 30. Nucleic Acids Res. 2008. PMID: 18055497 Free PMC article.
CSAR benchmark exercise of 2010: selection of the protein-ligand complexes.
Dunbar JB Jr, Smith RD, Yang CY, Ung PM, Lexa KW, Khazanov NA, Stuckey JA, Wang S, Carlson HA. Dunbar JB Jr, et al. Among authors: smith rd. J Chem Inf Model. 2011 Sep 26;51(9):2036-46. doi: 10.1021/ci200082t. Epub 2011 Jul 22. J Chem Inf Model. 2011. PMID: 21728306 Free PMC article.
Biophysical limits of protein-ligand binding.
Smith RD, Engdahl AL, Dunbar JB Jr, Carlson HA. Smith RD, et al. 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.
1,792 results