【摘要】 首先利用半经验AM I量子化学方法计算了54个2-氨基-6-苯磺酰基苄腈及其类似物的物理化学、电子结构、指示变量等共28个参数,然后使用偏最小二乘,穷举回归和混沌遗传乘法训练的人工神经网络方法建立了这些参数和其抑制H IV-1逆转录酶活性之间的定量构效关系模型,为设计、合成更高生物活性的该类化合物提供了理论参考。更多还原

【Abstract】 54 2-Amino-6-arylsulfonglbenzonitrile and its analogues as HIV-1 Reverse Transcrptase Inhibitors were calculated using the Semi-empirical Quantum Chemistry AM1 Method.QSAR studies have been approached based on Physicochemical,eletronic structure,and indicator variable parameters,using PLS,exhaustion regression and ANN trained by chaos map aided GA.The results provided the theoreticae cae reference for higher biological activity of this kind of compounds.更多还原