血管紧张素转换酶抑制剂3 D 受体模型的研究

The Research on ACEI 3D Receptor Model by Using PARM

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＝ ０８９５ ， 带交叉验证的复相关系 Ｒ２ ＝ ０７３８ ， 标准偏差 Ｓ＝ ０２３６ 。利用此模型对预报集分子也给出了好的预报结果。

ACEI is a kind of antihypertensive drugs, which was developed very fast in recent years. Based on a new genetic evolved algorithm, PARM (Pseudo Atomic Receptor Model), some reasonable results have been obtained in the research of ACEI 3D-receptor model. A QSAR equation that is in the linear form of bioactivity=A+B\+*E inter was established, Einter is the total binding energy when a ligan molecule interacts with the target protein (receptor). The correlation coefficient of the linear equation R is 0 895, the cross\|validated R 2 is 0 738 and the standard error of the training set S is 0 236. By using this optimal receptor model, the good predict results were obtained too.