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A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Bender BJ, et al. Among authors: stein rm. Nat Protoc. 2021 Oct;16(10):4799-4832. doi: 10.1038/s41596-021-00597-z. Epub 2021 Sep 24. Nat Protoc. 2021. PMID: 34561691 Free PMC article. Review.
Testing inhomogeneous solvation theory in structure-based ligand discovery.
Balius TE, Fischer M, Stein RM, Adler TB, Nguyen CN, Cruz A, Gilson MK, Kurtzman T, Shoichet BK. Balius TE, et al. Among authors: stein rm. Proc Natl Acad Sci U S A. 2017 Aug 15;114(33):E6839-E6846. doi: 10.1073/pnas.1703287114. Epub 2017 Jul 31. Proc Natl Acad Sci U S A. 2017. PMID: 28760952 Free PMC article.
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms.
Stein RM, Kang HJ, McCorvy JD, Glatfelter GC, Jones AJ, Che T, Slocum S, Huang XP, Savych O, Moroz YS, Stauch B, Johansson LC, Cherezov V, Kenakin T, Irwin JJ, Shoichet BK, Roth BL, Dubocovich ML. Stein RM, et al. Nature. 2020 Mar;579(7800):609-614. doi: 10.1038/s41586-020-2027-0. Epub 2020 Feb 10. Nature. 2020. PMID: 32040955 Free PMC article.
Property-Unmatched Decoys in Docking Benchmarks.
Stein RM, Yang Y, Balius TE, O'Meara MJ, Lyu J, Young J, Tang K, Shoichet BK, Irwin JJ. Stein RM, et al. J Chem Inf Model. 2021 Feb 22;61(2):699-714. doi: 10.1021/acs.jcim.0c00598. Epub 2021 Jan 25. J Chem Inf Model. 2021. PMID: 33494610 Free PMC article.
Publisher Correction: A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Bender BJ, et al. Among authors: stein rm. Nat Protoc. 2022 Jan;17(1):177. doi: 10.1038/s41596-021-00650-x. Nat Protoc. 2022. PMID: 34887579 No abstract available.
Large library docking for cannabinoid-1 receptor agonists with reduced side effects.
Tummino TA, Iliopoulos-Tsoutsouvas C, Braz JM, O'Brien ES, Stein RM, Craik V, Tran NK, Ganapathy S, Liu F, Shiimura Y, Tong F, Ho TC, Radchenko DS, Moroz YS, Rosado SR, Bhardwaj K, Benitez J, Liu Y, Kandasamy H, Normand C, Semache M, Sabbagh L, Glenn I, Irwin JJ, Kumar KK, Makriyannis A, Basbaum AI, Shoichet BK. Tummino TA, et al. Among authors: stein rm. bioRxiv [Preprint]. 2024 Feb 28:2023.02.27.530254. doi: 10.1101/2023.02.27.530254. bioRxiv. 2024. PMID: 38328157 Free PMC article. Preprint.
102 results