Journal
ANALYTICA CHIMICA ACTA
Volume 609, Issue 1, Pages 13-23Publisher
ELSEVIER
DOI: 10.1016/j.aca.2007.12.033
Keywords
quantitative structure-activity relationships; blood-brain barrier passage; in silico prediction; boosted regression trees; multivariate adaptive regression splines; two-step approaches
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The use of some unconventional non-linear modeling techniques, i.e. classification and regression trees and multivariate adaptive regression splines-based methods, was explored to model the blood-brain barrier (BBB) passage of drugs and drug-like molecules. The data set contains BBB passage values for 299 structural and pharmacological diverse drugs, originating from a structured knowledge-based database. Models were built using boosted regression trees (BRT) and multivariate adaptive regression splines (MARS), as well as their respective combinations with stepwise multiple linear regression (MLR) and partial least squares (PLS) regression in two-step approaches. The best models were obtained using combinations of MARS with either stepwise MLR or PLS. It could be concluded that the use of combinations of a linear with a non-linear modeling technique results in some improved properties compared to the individual linear and non-linear models and that, when the use of such a combination is appropriate, combinations using MARS as non-linear technique should be preferred over those with BRT, due to some serious drawbacks of the BRT approaches. (C) 2008 Elsevier B.V. All rights reserved.
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