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Halogen-Aromatic π Interactions Modulate Inhibitor Residence Times.
Angew Chem Int Ed Engl. 2018 Jun 11;57(24):7220-7224. doi: 10.1002/anie.201801666. Epub 2018 May 9.
Angew Chem Int Ed Engl. 2018.
PMID: 29601130
Free PMC article.
Prediction of Drug-Target Binding Kinetics by Comparative Binding Energy Analysis.
Ganotra GK, Wade RC.
Ganotra GK, et al.
ACS Med Chem Lett. 2018 Oct 4;9(11):1134-1139. doi: 10.1021/acsmedchemlett.8b00397. eCollection 2018 Nov 8.
ACS Med Chem Lett. 2018.
PMID: 30429958
Free PMC article.
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A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time.
Ganotra GK, Nunes-Alves A, Wade RC.
Ganotra GK, et al.
Methods Mol Biol. 2021;2266:171-186. doi: 10.1007/978-1-0716-1209-5_10.
Methods Mol Biol. 2021.
PMID: 33759127
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New approaches for computing ligand-receptor binding kinetics.
Bruce NJ, Ganotra GK, Kokh DB, Sadiq SK, Wade RC.
Bruce NJ, et al. Among authors: ganotra gk.
Curr Opin Struct Biol. 2018 Apr;49:1-10. doi: 10.1016/j.sbi.2017.10.001. Epub 2017 Nov 11.
Curr Opin Struct Biol. 2018.
PMID: 29132080
Review.
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KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding.
Bruce NJ, Ganotra GK, Richter S, Wade RC.
Bruce NJ, et al. Among authors: ganotra gk.
J Chem Inf Model. 2019 Sep 23;59(9):3630-3634. doi: 10.1021/acs.jcim.9b00485. Epub 2019 Aug 20.
J Chem Inf Model. 2019.
PMID: 31381336
Free article.
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