Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

Dickson, CJ; Hornak, V; Bednarczyk, D; Duca, JS

Dickson, CJ (reprint author), Novartis Inst BioMed Res, Global Discovery Chem, Comp Aided Drug Discovery, 181 Massachusetts Ave, Cambridge, MA 02139 USA.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019; 59 (1): 236

Abstract

A simple descriptor calculated from molecular dynamics simulations of the membrane partitioning event is found to correlate well with experimental mea......

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