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Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: irwin jj. Cell. 2024 Jul 11;187(14):3712-3725.e34. doi: 10.1016/j.cell.2024.04.046. Epub 2024 May 28. Cell. 2024. PMID: 38810646 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.
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.
92 results