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Page 1
Lead discovery using molecular docking.
Shoichet BK, McGovern SL, Wei B, Irwin JJ. Shoichet BK, et al. Among authors: irwin jj. Curr Opin Chem Biol. 2002 Aug;6(4):439-46. doi: 10.1016/s1367-5931(02)00339-3. Curr Opin Chem Biol. 2002. PMID: 12133718 Review.
A molecular docking strategy identifies Eosin B as a non-active site inhibitor of protozoal bifunctional thymidylate synthase-dihydrofolate reductase.
Atreya CE, Johnson EF, Irwin JJ, Dow A, Massimine KM, Coppens I, Stempliuk V, Beverley S, Joiner KA, Shoichet BK, Anderson KS. Atreya CE, et al. Among authors: irwin jj. J Biol Chem. 2003 Apr 18;278(16):14092-100. doi: 10.1074/jbc.M212690200. Epub 2003 Jan 29. J Biol Chem. 2003. PMID: 12556445 Free article.
Benchmarking sets for molecular docking.
Huang N, Shoichet BK, Irwin JJ. Huang N, et al. Among authors: irwin jj. J Med Chem. 2006 Nov 16;49(23):6789-801. doi: 10.1021/jm0608356. J Med Chem. 2006. PMID: 17154509 Free PMC article.
Relating protein pharmacology by ligand chemistry.
Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK. Keiser MJ, et al. Among authors: irwin jj. Nat Biotechnol. 2007 Feb;25(2):197-206. doi: 10.1038/nbt1284. Nat Biotechnol. 2007. PMID: 17287757
Quantifying the relationships among drug classes.
Hert J, Keiser MJ, Irwin JJ, Oprea TI, Shoichet BK. Hert J, et al. Among authors: irwin jj. J Chem Inf Model. 2008 Apr;48(4):755-65. doi: 10.1021/ci8000259. Epub 2008 Mar 13. J Chem Inf Model. 2008. PMID: 18335977 Free PMC article.
94 results