[en] We report a four-component partial least squares discriminant analysis (PLS) model for the prediction of blood-brain barrier (BBB) permeation using descriptors derived from 3D molecular fields. The 3D fields were transformed by VolSurf into suitable 1D descriptors, which were correlated to the ratio of blood-brain partitioning measured at steady state in rats (log C(brain)/C(blood)). The model so obtained sheds light on molecular properties influencing BBB permeation. It can also be used in the virtual screening of new chemicals.
Disciplines :
Chemistry
Author, co-author :
Ooms, Frédéric ; Université de Liège - ULiège > HEC Liège Research > HEC Liège Research: Strategy & Performance for the Society ; Institut de Chimie Thérapeutique, Section de Pharmacie, BEP, Université de Lausanne, CH-1015, Lausanne, Switzerland
Weber, Peter; Institut de Chimie Thérapeutique, Section de Pharmacie, BEP, Université de Lausanne, CH-1015 Lausanne, Switzerland
Carrupt, Pierre Alain; Institut de Chimie Thérapeutique, Section de Pharmacie, BEP, Université de Lausanne, CH-1015 Lausanne, Switzerland
Testa, Bernard; Institut de Chimie Thérapeutique, Section de Pharmacie, BEP, Université de Lausanne, CH-1015 Lausanne, Switzerland
Language :
English
Title :
A simple model to predict blood-brain barrier permeation from 3D molecular fields.
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