Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (9): 1688-1693.

Original Articles

### 抗艾滋病药物环尿素类化合物的结构表征及其生物活性的定量预测

1. 重庆大学化学化工学院.重庆(400044);重庆大学生物工程学院.重庆(400044)
• 出版日期:2002-09-15 发布日期:2002-09-15

### Structural Characterization of Cyclic Ureas through MEDV and Anti- HIV Activity Prediction by QSAR

Zhou Liping;Zhou Yonghua;Liu Shushen;Li Zhiliang

1. College of Chemistry and Chemical Engineering, Chongqing University. Chongqing(400044);Institute of Biomedical Engineering, Chongqing University.Chongqing(400044)
• Online:2002-09-15 Published:2002-09-15

A novel set of structural descriptors with ten elements, called the hydrogen-association classified molecular electrongativity-distance vector (H-MEDV), has been developed according to classification of hydrogen connection for various local atoms in the molecules under examination. The H-MEDV vector was then used to describe the chemical structure of 22 cyclic ureas and reasonable molecular modeling results were achieved with a very high correlation coefficient (R = 0.971) by a multiple linear regression (MLR). Another predictive model was constructed with a quite high correlation coefficient (R = 0.938) by selecting five parameters from all ten elements mentioned above in the H-MEDV vector of the former model through a stepwise multiple regression (SMR). The performance of the reduced five-parameter model was tested through cross-validation by the leave-one-out procedure (LOO) and satisfactory results were obtained with a fairly resemble correlation coefficient (R = 0.908), which shows the estimation stability and predictive ability of the model based on the H-MEDV descriptors.

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