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A simple model to predict blood-brain barrier permeation from 3D molecular fields
|Published in||Biochimica et Biophysica Acta. 2002, vol. 1587, no. 2-3, p. 118-125|
|Abstract||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.|
|Keywords||Animals — Blood-Brain Barrier/*physiology — Databases, Factual — Drug Evaluation, Preclinical — Least-Squares Analysis — Models, Biological — Permeability — Pharmacokinetics — Rats|