【摘要】 提出一种新的结构描述子———按氢分类的电距矢量 (H MEDV) ,并用于环尿素类化合物抗人类免疫缺陷病毒(humanimmuno deficiencyvirus,简称HIV)活性预测 ,籍以多元线性回归 (MLR)建立了H MEDV与活性之间的相关模型 ,取得了良好的结果 ,相关系数达R =0 .971.另外采用逐步回归 (SMR)从原模型参数中选取了 5个参数建立一新模型 ,其模型相关系数为R =0 .938;继以留一法 (Leave one out,LOO)进行交互检验 ,相关系数与之接近 ,R =0 .90 8;说明了定量结构活性相关模型具有很好的稳定性和预测能力 .更多还原

【Abstract】 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.更多还原