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Ultra-large library docking for discovering new chemotypes.
Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. Lyu J, et al. Among authors: irwin jj. Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9. Epub 2019 Feb 6. Nature. 2019. PMID: 30728502 Free PMC article.
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
94 results