title: Modelling blood-brain barrier partitioning using Bayesian neural nets.
abstract: We have employed three families of molecular molecular descriptors, together with Bayesian regularized neural nets, to model the partitioning of a diverse range of drugs and other small molecules across the blood-brain barrier (BBB). The relative efficacy of each descriptors class is compared, and the advantages of flexible, parsimonious, model free mapping methods, like Bayesian neural nets, illustrated. The relative importance of the molecular descriptors for the most predictive BBB model were determined by use of automatic relevance determination (ARD), and compared with the important descriptors from other literature models of BBB partitioning.
authors.affiliation: CSIRO Molecular Science, Private Bag 10, Clayton South MDC 3169, Australia. dave.winkler@csiro.au
authors.forename: David A
authors.initials: DA
authors.lastname: Winkler
authors.forename: Frank R
authors.initials: FR
authors.lastname: Burden
mesh_terms: D001499:Bayes Theorem; D001812:Blood-Brain Barrier / Q000378:metabolism*; D016208:Databases, Factual; D015195:Drug Design; D006801:Humans; D008954:Models, Biological; D016571:Neural Networks, Computer; D010539:Permeability; D004364:Pharmaceutical Preparations / Q000737:chemistry; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations