Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (05): 385-388.doi: 10.3866/PKU.WHXB20020501

• Communication •     Next Articles

Predication of Brain-blood Partitioning Using Back Propagation Network

Qiao Xue-Bin;Hou Ting-Jun;Zhang Wei;Xu Xiao-Jie   

  1. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871
  • Received:2001-12-26 Revised:2002-02-28 Published:2002-05-15
  • Contact: Xu Xiao-Jie E-mail:xiaojxu@chem.pku.edu.cn

Abstract: The back-propagation network based predication of brain-blood concentration ratio (BB) using 27 structurally derived descriptors was investigated. A typical biased two-layer network,including a sigmoid layer and a linear output layer, suited for arbitrary function approximation was chosen for the predication. The results show that fine-tuned back-propagation network models are very efficient for predication use.

Key words: Brainblood barrier, QSPR (Quantitative Structure Property Analysis)