Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models.
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DOI: 10.1021/acs.jctc.2c00371
Abstract: Homology models have been used for virtual screening and to understand the binding mode of a known active compound; however, rarely have the models been shown to be of sufficient accuracy, comparable to crystal structures,… read more here.
Keywords: energy perturbation; induced fit; homology models; free energy ... See more keywords