Shoichet BK - 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: shoichet bk. Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065. Epub 2022 Sep 30. Science. 2022. PMID: 36173843 Free PMC article.

2

Structure-based discovery of inhibitors of thymidylate synthase.

Shoichet BK, Stroud RM, Santi DV, Kuntz ID, Perry KM. Shoichet BK, et al. Science. 1993 Mar 5;259(5100):1445-50. doi: 10.1126/science.8451640. Science. 1993. PMID: 8451640

3

Lead discovery using molecular docking.

Shoichet BK, McGovern SL, Wei B, Irwin JJ. Shoichet BK, et al. 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.

4

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

Irwin JJ, Shoichet BK. Irwin JJ, et al. Among authors: shoichet bk. 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.

5

Virtual screening against metalloenzymes for inhibitors and substrates.

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

6

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: shoichet bk. 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.

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: shoichet bk. 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: shoichet bk. 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: shoichet bk. Nat Biotechnol. 2007 Feb;25(2):197-206. doi: 10.1038/nbt1284. Nat Biotechnol. 2007. PMID: 17287757

10

Rescoring docking hit lists for model cavity sites: predictions and experimental testing.

Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK. Graves AP, et al. Among authors: shoichet bk. J Mol Biol. 2008 Mar 28;377(3):914-34. doi: 10.1016/j.jmb.2008.01.049. Epub 2008 Jan 30. J Mol Biol. 2008. PMID: 18280498 Free PMC article.

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