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Items: 1 to 20 of 50

1.

A Molecular Basis for Innovation in Drug Excipients.

Irwin JJ, Pottel J, Zou L, Wen H, Zuk S, Zhang X, Sterling T, Shoichet BK, Lionberger R, Giacomini KM.

Clin Pharmacol Ther. 2017 Mar;101(3):320-323. doi: 10.1002/cpt.458.

PMID:
27557422
2.

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.

3.

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.

4.

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.

5.

An Aggregation Advisor for Ligand Discovery.

Irwin JJ, Duan D, Torosyan H, Doak AK, Ziebart KT, Sterling T, Tumanian G, Shoichet BK.

J Med Chem. 2015 Sep 10;58(17):7076-87. doi: 10.1021/acs.jmedchem.5b01105.

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. 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.

9.

Novel compounds lowering the cellular isoform of the human prion protein in cultured human cells.

Silber BM, Gever JR, Rao S, Li Z, Renslo AR, Widjaja K, Wong C, Giles K, Freyman Y, Elepano M, Irwin JJ, Jacobson MP, Prusiner SB.

Bioorg Med Chem. 2014 Mar 15;22(6):1960-72. doi: 10.1016/j.bmc.2014.01.001.

10.

Antiprion compounds that reduce PrP(Sc) levels in dividing and stationary-phase cells.

Silber BM, Gever JR, Li Z, Gallardo-Godoy A, Renslo AR, Widjaja K, Irwin JJ, Rao S, Jacobson MP, Ghaemmaghami S, Prusiner SB.

Bioorg Med Chem. 2013 Dec 15;21(24):7999-8012. doi: 10.1016/j.bmc.2013.09.022.

11.

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.

12.

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.

13.

Structure-based ligand discovery for the Large-neutral Amino Acid Transporter 1, LAT-1.

Geier EG, Schlessinger A, Fan H, Gable JE, Irwin JJ, Sali A, Giacomini KM.

Proc Natl Acad Sci U S A. 2013 Apr 2;110(14):5480-5. doi: 10.1073/pnas.1218165110.

14.

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.

15.

Identifying mechanism-of-action targets for drugs and probes.

Gregori-Puigjané E, Setola V, Hert J, Crews BA, Irwin JJ, Lounkine E, Marnett L, Roth BL, Shoichet BK.

Proc Natl Acad Sci U S A. 2012 Jul 10;109(28):11178-83. doi: 10.1073/pnas.1204524109.

16.

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.

17.

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.

18.

Chemical informatics and target identification in a zebrafish phenotypic screen.

Laggner C, Kokel D, Setola V, Tolia A, Lin H, Irwin JJ, Keiser MJ, Cheung CY, Minor DL Jr, Roth BL, Peterson RT, Shoichet BK.

Nat Chem Biol. 2011 Dec 18;8(2):144-6. doi: 10.1038/nchembio.732.

19.

Statistical potential for modeling and ranking of protein-ligand interactions.

Fan H, Schneidman-Duhovny D, Irwin JJ, Dong G, Shoichet BK, Sali A.

J Chem Inf Model. 2011 Dec 27;51(12):3078-92. doi: 10.1021/ci200377u.

20.

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.

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