Qantitative structure-pharmacokinetic relationship of antimicrobial agents drug plasma protein binding
Lu Zhou, Yi Su, Zuo Zhi-li, Caibin Zhao, Xia Kun-hua · Huaxi yaoxue zazhi · 2003
OBJECTIVE To study and demonstrate the application of neural network to research the quantitative structure-pharmacokinetic relationship(QSPR)of 61 kinds of antimicrobial agents.METHODS Firstly,three-layer back propagation system network was established including an input layer, a hidden layer and an output layer. The input layer of the neural network is the quantum chemistry parameter, physical-chemistry parameter and molecular connectivity index of drug. The output of the neural network is the pharmacokinetic property -drug plasma protein binding(DPPB) of antimicrobial agents which is derived from the experimental data . Secondly, the prediction ability of the network is tested by the leave-one-out method.RESULTS The test involved the prediction of the pharmacokinetic properties(DPPB) of ten compound which have never been seen by the network. The predicted by neural network values shew good agreement with the experimental values. CONCLUSION This result indicates that the neural network described in this study is proper and effective for QSPR research.