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采用分子表面随机采样分析(RASMS)对61个苯乙基噻唑硫脲衍生物抗艾滋病药物进行定量构效关系研究.运用多元线性回归(MLR)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验.MLR建模的复相关系数(Rcum)、留一法交互校验复相关系数(QCV)和外部样本校验复相关系数rm(test)分别为0.919、0.856和0.848.结果表明,RASMS能较好表征噻唑硫脲化合物N-(2-苯乙基)-N`-(2-噻唑基)-硫脲(PETT)及其衍生物抗艾滋逆转录酶抑制剂的分子结构信息,且所建模型具有良好稳定性和预测能力,可用于研发新型抗艾滋病药物.
Quantitative structure-activity relationship analysis of 61 phenylethylthiazole thiourea derivatives against AIDS was carried out by molecular surface random sampling (RASMS) .Multiple linear regression (MLR) modeling was used, and both internal and external double validation The stability of the model was analyzed and tested in detail.Rcum, rm (test) rm (test) of the LRV QCV and the extrinsic sample RCS were 0.919,0.856 And 0.848 respectively.The results showed that RASMS could better characterize the anti-AIDS reverse transcriptase inhibition of thiazolyl thiourea compounds N- (2-phenylethyl) -N’- (2-thiazolyl) -thiourea (PETT) and its derivatives Agent molecular structure information, and the model has good stability and predictability, can be used to develop new anti-AIDS drugs.