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Items: 1 to 20 of 30

1.

Predicted Biological Activity of Purchasable Chemical Space.

Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ.

J Chem Inf Model. 2018 Jan 22;58(1):148-164. doi: 10.1021/acs.jcim.7b00316. Epub 2017 Dec 29.

2.

Discovery of new GPCR ligands to illuminate new biology.

Roth BL, Irwin JJ, Shoichet BK.

Nat Chem Biol. 2017 Nov;13(11):1143-1151. doi: 10.1038/nchembio.2490. Epub 2017 Oct 18.

3.

Identification of Novel Smoothened Ligands Using Structure-Based Docking.

Lacroix C, Fish I, Torosyan H, Parathaman P, Irwin JJ, Shoichet BK, Angers S.

PLoS One. 2016 Aug 4;11(8):e0160365. doi: 10.1371/journal.pone.0160365. eCollection 2016.

4.

Docking Screens for Novel Ligands Conferring New Biology.

Irwin JJ, Shoichet BK.

J Med Chem. 2016 May 12;59(9):4103-20. doi: 10.1021/acs.jmedchem.5b02008. Epub 2016 Mar 15. Review.

5.

ZINC 15--Ligand Discovery for Everyone.

Sterling T, Irwin JJ.

J Chem Inf Model. 2015 Nov 23;55(11):2324-37. doi: 10.1021/acs.jcim.5b00559. Epub 2015 Nov 9.

6.

Erratum: Covalent docking of large libraries for the discovery of chemical probes.

London N, Miller RM, Krishnan S, Uchida K, Irwin JJ, Eidam O, Gibold L, Cimermančič P, Bonnet R, Shoichet BK, Taunton J.

Nat Chem Biol. 2015 Mar;11(3):235. doi: 10.1038/nchembio0315-235b. No abstract available.

PMID:
25689339
7.

Covalent docking of large libraries for the discovery of chemical probes.

London N, Miller RM, Krishnan S, Uchida K, Irwin JJ, Eidam O, Gibold L, Cimermančič P, Bonnet R, Shoichet BK, Taunton J.

Nat Chem Biol. 2014 Dec;10(12):1066-72. doi: 10.1038/nchembio.1666. Epub 2014 Oct 26. Erratum in: Nat Chem Biol. 2015 Mar;11(3):235.

8.

Increasing chemical space coverage by combining empirical and computational fragment screens.

Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin JJ, Shoichet BK, Siegal G.

ACS Chem Biol. 2014 Jul 18;9(7):1528-35. doi: 10.1021/cb5001636. Epub 2014 May 20.

9.

Ligand pose and orientational sampling in molecular docking.

Coleman RG, Carchia M, Sterling T, Irwin JJ, Shoichet BK.

PLoS One. 2013 Oct 1;8(10):e75992. doi: 10.1371/journal.pone.0075992. eCollection 2013.

10.

Structure-based discovery of antagonists of nuclear receptor LRH-1.

Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin JJ, Doak AK, Shoichet BK, Sablin EP, Fletterick RJ.

J Biol Chem. 2013 Jul 5;288(27):19830-44. doi: 10.1074/jbc.M112.411686. Epub 2013 May 10.

11.

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.

Mysinger MM, Carchia M, Irwin JJ, Shoichet BK.

J Med Chem. 2012 Jul 26;55(14):6582-94. doi: 10.1021/jm300687e. Epub 2012 Jul 5.

12.

ZINC: a free tool to discover chemistry for biology.

Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG.

J Chem Inf Model. 2012 Jul 23;52(7):1757-68. doi: 10.1021/ci3001277. Epub 2012 Jun 15.

13.

Virtual ligand screening against comparative protein structure models.

Fan H, Irwin JJ, Sali A.

Methods Mol Biol. 2012;819:105-26. doi: 10.1007/978-1-61779-465-0_8.

14.

Ligand discovery from a dopamine D3 receptor homology model and crystal structure.

Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK.

Nat Chem Biol. 2011 Sep 18;7(11):769-78. doi: 10.1038/nchembio.662.

15.

Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.

Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ, Shoichet BK.

J Med Chem. 2010 Jul 8;53(13):4891-905. doi: 10.1021/jm100488w.

16.

Structure-based discovery of A2A adenosine receptor ligands.

Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA.

J Med Chem. 2010 May 13;53(9):3748-55. doi: 10.1021/jm100240h.

17.

Molecular docking screens using comparative models of proteins.

Fan H, Irwin JJ, Webb BM, Klebe G, Shoichet BK, Sali A.

J Chem Inf Model. 2009 Nov;49(11):2512-27. doi: 10.1021/ci9003706.

18.

Docking screens: right for the right reasons?

Kolb P, Irwin JJ.

Curr Top Med Chem. 2009;9(9):755-70. Review.

19.

Docking and chemoinformatic screens for new ligands and targets.

Kolb P, Ferreira RS, Irwin JJ, Shoichet BK.

Curr Opin Biotechnol. 2009 Aug;20(4):429-36. doi: 10.1016/j.copbio.2009.08.003. Epub 2009 Sep 3. Review.

20.

Automated docking screens: a feasibility study.

Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y.

J Med Chem. 2009 Sep 24;52(18):5712-20. doi: 10.1021/jm9006966.

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