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A simple model to predict blood–brain barrier permeation from 3D molecular fields
Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease
Publication types: Journal Article ; Review
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.
Animals, Blood-Brain Barrier/physiology, Databases, Factual, Drug Evaluation, Preclinical, Least-Squares Analysis, Models, Biological, Permeability, Pharmacokinetics, Rats, Molecular Medicine, Molecular Biology
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