Journal
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE
Volume 95, Issue 3, Pages 280-287Publisher
ELSEVIER IRELAND LTD
DOI: 10.1016/j.cmpb.2009.03.006
Keywords
LogBB; Blood-brain barrier permeability; Neural network models; Sensitivity analysis
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Funding
- Cultivation Fund of the Key Scientific and Technical Innovation Project, Ministry [18] of Education of China [7074027]
- Anhui Provincial Natural Science Foundation of China [070413143]
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The objective of this paper is to build a reliable model based on the artificial neural network (ANN) for predicting the blood-brain barrier (BBB) permeability and reveal the effects of the molecular descriptor on the BBB permeability. Eight descriptors including high-affinity P-gp substrate probability and plasma protein binding ratio are selected to develop the model. The three layers feedforward neural network (8-5-1) is employed for the prediction of logBB. By analyzing the experimental results, polar surface area (PSA) seems to be the most important factor for BBB permeability. Different from traditional view, the Abraham's hydrogen-bond basicity (HBB) can make a positive contribution to logBB in rational range. The experimental results show that the ANN based model with eight selected descriptors as inputs can achieve good performance for logBB prediction, and the results of sensitivity analysis can be confirmed by the present biological and chemical research. (C) 2009 Published by Elsevier Ireland Ltd.
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