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De novo design of a picomolar nonbasic 5-HT(1B) receptor antagonist.
J Med Chem. 2010 Feb 25;53(4):1876-80. doi: 10.1021/jm901200t.
J Med Chem. 2010.
PMID: 20088516
Calculation and application of activity discriminants in lead optimization.
Luo X, Krumrine JR, Shenvi AB, Pierson ME, Bernstein PR.
Luo X, et al. Among authors: krumrine jr.
J Mol Graph Model. 2010 Nov;29(3):372-81. doi: 10.1016/j.jmgm.2010.07.005. Epub 2010 Jul 30.
J Mol Graph Model. 2010.
PMID: 20800520
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2,6-Disubstituted pyrazines and related analogs as NR2B site antagonists of the NMDA receptor with anti-depressant activity.
Brown DG, Maier DL, Sylvester MA, Hoerter TN, Menhaji-Klotz E, Lasota CC, Hirata LT, Wilkins DE, Scott CW, Trivedi S, Chen T, McCarthy DJ, Maciag CM, Sutton EJ, Cumberledge J, Mathisen D, Roberts J, Gupta A, Liu F, Elmore CS, Alhambra C, Krumrine JR, Wang X, Ciaccio PJ, Wood MW, Campbell JB, Johansson MJ, Xia J, Wen X, Jiang J, Wang X, Peng Z, Hu T, Wang J.
Brown DG, et al. Among authors: krumrine jr.
Bioorg Med Chem Lett. 2011 Jun 1;21(11):3399-403. doi: 10.1016/j.bmcl.2011.03.117. Epub 2011 Apr 8.
Bioorg Med Chem Lett. 2011.
PMID: 21524576
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Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency.
Edwards PD, Albert JS, Sylvester M, Aharony D, Andisik D, Callaghan O, Campbell JB, Carr RA, Chessari G, Congreve M, Frederickson M, Folmer RH, Geschwindner S, Koether G, Kolmodin K, Krumrine J, Mauger RC, Murray CW, Olsson LL, Patel S, Spear N, Tian G.
Edwards PD, et al.
J Med Chem. 2007 Nov 29;50(24):5912-25. doi: 10.1021/jm070829p. Epub 2007 Nov 7.
J Med Chem. 2007.
PMID: 17985862
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Statistical tools for virtual screening.
Krumrine JR, Maynard AT, Lerman CL.
Krumrine JR, et al.
J Med Chem. 2005 Nov 17;48(23):7477-81. doi: 10.1021/jm0501026.
J Med Chem. 2005.
PMID: 16279807
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Small molecule affinity fingerprinting. A tool for enzyme family subclassification, target identification, and inhibitor design.
Greenbaum DC, Arnold WD, Lu F, Hayrapetian L, Baruch A, Krumrine J, Toba S, Chehade K, Brömme D, Kuntz ID, Bogyo M.
Greenbaum DC, et al.
Chem Biol. 2002 Oct;9(10):1085-94. doi: 10.1016/s1074-5521(02)00238-7.
Chem Biol. 2002.
PMID: 12401493
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Principles and methods of docking and ligand design.
Krumrine J, Raubacher F, Brooijmans N, Kuntz I.
Krumrine J, et al.
Methods Biochem Anal. 2003;44:443-76.
Methods Biochem Anal. 2003.
PMID: 12647399
Review.
No abstract available.
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