Irwin JJ - Search Results

1

Structure-based discovery of nonopioid analgesics acting through the α_2A-adrenergic receptor.

Fink EA, Xu J, Hübner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P. Fink EA, et al. Among authors: irwin jj. Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065. Epub 2022 Sep 30. Science. 2022. PMID: 36173843 Free PMC article.

2

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.

3

ZINC--a free database of commercially available compounds for virtual screening.

Irwin JJ, Shoichet BK. Irwin JJ, et al. J Chem Inf Model. 2005 Jan-Feb;45(1):177-82. doi: 10.1021/ci049714+. J Chem Inf Model. 2005. PMID: 15667143 Free PMC article.

4

Virtual screening against metalloenzymes for inhibitors and substrates.

Irwin JJ, Raushel FM, Shoichet BK. Irwin JJ, et al. Biochemistry. 2005 Sep 20;44(37):12316-28. doi: 10.1021/bi050801k. Biochemistry. 2005. PMID: 16156645

5

Here be dragons: docking and screening in an uncharted region of chemical space.

Brenk R, Irwin JJ, Shoichet BK. Brenk R, et al. Among authors: irwin jj. J Biomol Screen. 2005 Oct;10(7):667-74. doi: 10.1177/1087057105281047. Epub 2005 Sep 16. J Biomol Screen. 2005. PMID: 16170052 Free PMC article.

6

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening.

Huang N, Kalyanaraman C, Irwin JJ, Jacobson MP. Huang N, et al. Among authors: irwin jj. J Chem Inf Model. 2006 Jan-Feb;46(1):243-53. doi: 10.1021/ci0502855. J Chem Inf Model. 2006. PMID: 16426060

7

Predicting substrates by docking high-energy intermediates to enzyme structures.

Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin JJ, Shoichet BK. Hermann JC, et al. Among authors: irwin jj. J Am Chem Soc. 2006 Dec 13;128(49):15882-91. doi: 10.1021/ja065860f. J Am Chem Soc. 2006. PMID: 17147401

8

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.

9

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

10

Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.

Babaoglu K, Simeonov A, Irwin JJ, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP, Shoichet BK. Babaoglu K, et al. Among authors: irwin jj. J Med Chem. 2008 Apr 24;51(8):2502-11. doi: 10.1021/jm701500e. Epub 2008 Mar 12. J Med Chem. 2008. PMID: 18333608 Free PMC article.

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