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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: balius te. 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. 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.
Ultra-large library docking for discovering new chemotypes.
Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. Lyu J, et al. Among authors: balius te. Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9. Epub 2019 Feb 6. Nature. 2019. PMID: 30728502 Free PMC article.
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
Wan X, Yang T, Cuesta A, Pang X, Balius TE, Irwin JJ, Shoichet BK, Taunton J. Wan X, et al. Among authors: balius te. J Am Chem Soc. 2020 Mar 18;142(11):4960-4964. doi: 10.1021/jacs.9b10377. Epub 2020 Mar 4. J Am Chem Soc. 2020. PMID: 32105459 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. Among authors: balius te. 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.
Energy penalties enhance flexible receptor docking in a model cavity.
Kamenik AS, Singh I, Lak P, Balius TE, Liedl KR, Shoichet BK. Kamenik AS, et al. Among authors: balius te. Proc Natl Acad Sci U S A. 2021 Sep 7;118(36):e2106195118. doi: 10.1073/pnas.2106195118. Proc Natl Acad Sci U S A. 2021. PMID: 34475217 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: balius te. Nat Protoc. 2022 Jan;17(1):177. doi: 10.1038/s41596-021-00650-x. Nat Protoc. 2022. PMID: 34887579 No abstract available.
26 results