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Rapid context-dependent ligand desolvation in molecular docking.
J Chem Inf Model. 2010 Sep 27;50(9):1561-73. doi: 10.1021/ci100214a.
J Chem Inf Model. 2010.
PMID: 20735049
Automated docking screens: a feasibility study.
Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y.
Irwin JJ, et al. Among authors: mysinger mm.
J Med Chem. 2009 Sep 24;52(18):5712-20. doi: 10.1021/jm9006966.
J Med Chem. 2009.
PMID: 19719084
Free PMC article.
Item in Clipboard
Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Mysinger MM, Carchia M, Irwin JJ, Shoichet BK.
Mysinger MM, et al.
J Med Chem. 2012 Jul 26;55(14):6582-94. doi: 10.1021/jm300687e. Epub 2012 Jul 5.
J Med Chem. 2012.
PMID: 22716043
Free PMC article.
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Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4.
Mysinger MM, Weiss DR, Ziarek JJ, Gravel S, Doak AK, Karpiak J, Heveker N, Shoichet BK, Volkman BF.
Mysinger MM, et al.
Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5517-22. doi: 10.1073/pnas.1120431109. Epub 2012 Mar 19.
Proc Natl Acad Sci U S A. 2012.
PMID: 22431600
Free PMC article.
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Predicted Biological Activity of Purchasable Chemical Space.
Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ.
Irwin JJ, et al. Among authors: mysinger mm.
J Chem Inf Model. 2018 Jan 22;58(1):148-164. doi: 10.1021/acs.jcim.7b00316. Epub 2017 Dec 29.
J Chem Inf Model. 2018.
PMID: 29193970
Free PMC article.
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ZINC: a free tool to discover chemistry for biology.
Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG.
Irwin JJ, et al. Among authors: mysinger mm.
J Chem Inf Model. 2012 Jul 23;52(7):1757-68. doi: 10.1021/ci3001277. Epub 2012 Jun 15.
J Chem Inf Model. 2012.
PMID: 22587354
Free PMC article.
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