Drug-Membrane Permeability across Chemical Space.

ABSTRACT: Unraveling the relation between the chemical structure of small druglike compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive structure-permeability relationship expressed in terms of a few molecular descriptors is unfortunately hampered by the overwhelming number of possible compounds. In this work, we reduce a priori the size and diversity of chemical space to solve an analogous-but smoothed out-structure-property relationship problem. This is achieved by relying on a physics-based coarse-grained model that reduces the size of chemical space, enabling a comprehensive exploration of this space with greatly reduced computational cost. We perform high-throughput coarse-grained (

SUBMITTER: Menichetti R 

PROVIDER: S-EPMC6396385 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature