Scientific article

A simple model to predict blood-brain barrier permeation from 3D molecular fields

Published inBiochimica et biophysica acta, vol. 1587, no. 2-3, p. 118-125
Publication date2002

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
Affiliation Not a UNIGE publication
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. doi: 10.1016/s0925-4439(02)00074-1
Updates (1)
ISSN of the journal0006-3002

Technical informations

Creation08/06/2010 1:48:45 PM
First validation08/06/2010 1:48:45 PM
Update time03/14/2023 4:00:26 PM
Status update03/14/2023 4:00:25 PM
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