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Identifying Artifacts from Large Library Docking.
Wu Y, Liu F, Glenn I, Fonseca-Valencia K, Paris L, Xiong Y, Jerome SV, Brooks CL 3rd, Shoichet BK. Wu Y, et al. Among authors: shoichet bk. J Med Chem. 2024 Sep 26;67(18):16796-16806. doi: 10.1021/acs.jmedchem.4c01632. Epub 2024 Sep 10. J Med Chem. 2024. PMID: 39255340
Decoys for docking.
Graves AP, Brenk R, Shoichet BK. Graves AP, et al. Among authors: shoichet bk. J Med Chem. 2005 Jun 2;48(11):3714-28. doi: 10.1021/jm0491187. J Med Chem. 2005. PMID: 15916423 Free PMC article.
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.
Exploiting ordered waters in molecular docking.
Huang N, Shoichet BK. Huang N, et al. Among authors: shoichet bk. J Med Chem. 2008 Aug 28;51(16):4862-5. doi: 10.1021/jm8006239. Epub 2008 Aug 5. J Med Chem. 2008. PMID: 18680357 Free PMC article.
Automated docking screens: a feasibility study.
Irwin JJ, Shoichet BK, Mysinger MM, Huang N, Colizzi F, Wassam P, Cao Y. Irwin JJ, et al. Among authors: shoichet bk. J Med Chem. 2009 Sep 24;52(18):5712-20. doi: 10.1021/jm9006966. J Med Chem. 2009. PMID: 19719084 Free PMC article.
Structure-based discovery of A2A adenosine receptor ligands.
Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA. Carlsson J, et al. Among authors: shoichet bk. J Med Chem. 2010 May 13;53(9):3748-55. doi: 10.1021/jm100240h. J Med Chem. 2010. PMID: 20405927 Free PMC article.
271 results