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应用一种新型遗传算法 P A R M 对 A C E I 类抗高血压药物进行了研究, 得到了合理的计算结果和3 D 受体模型。给出了一个形如bioactivity = A+ B Einter 的线形 Q S A R 方程, 此方程的相关系数 R= 0895 , 带交叉验证的复相关系 R2 = 0738 , 标准偏差 S= 0236 。利用此模型对预报集分子也给出了好的预报结果。
A new type of genetic algorithm P A R M was used to study A C E I antihypertensives. The reasonable calculation results and 3 D receptor model were obtained. A linear QS A R equation with the shape of bioactivity = A + B Einter is given. The correlation coefficient of this equation is R = 0895. The cross validation R2 = 0738, the standard deviation S = 0 236. The model is also used to predict the set of molecules also give a good forecast results.