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Scientific Article
unige:10619 
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A simple model to predict blood-brain barrier permeation from 3D molecular fields |
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| Authors | ||
| 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 | |
| Identifiers | PMID: 12084453 | |
| Full text |
Article - Limited access to UNIGE Other version: http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6T1Y-46365D1-1-J&_cdi=4903&_user=779890&_pii=S09254439020007... |
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| Citation (ISO format) | OOMS, F. et al. A simple model to predict blood-brain barrier permeation from 3D molecular fields. In: Biochimica et Biophysica Acta, 2002, vol. 1587, n° 2-3, p. 118-125. https://archive-ouverte.unige.ch/unige:10619 |
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