Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules
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DOI: 10.1021/acs.jcim.8b00744
Abstract: A simple descriptor calculated from molecular dynamics simulations of the membrane partitioning event is found to correlate well with experimental measurements of passive membrane permeation from the high-throughput MDCK-LE assay using a data set of… read more here.
Keywords: like molecules; membrane partitioning; drug; permeability ... See more keywords