| 血管紧张素转换酶抑制剂3D受体模型的研究 |
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| 引用本文： | 沈敏,裴剑锋,周家驹.血管紧张素转换酶抑制剂3D受体模型的研究[J].计算机与应用化学,1999,16(5):337-342. |
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| 作者姓名： | 沈敏 裴剑锋 周家驹 |
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| 作者单位： | 中国科学院化工冶金研究所计算机化学开放实验室!北京100080 |
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| 摘 要： | 一种新型遗传算法ＰＡＲＭ对ＡＣＥ１类抗高血压药物进行了研究，得到了合理的计算结果和３Ｄ受体模型。给出了一个形如ｂｉｏａｃｔｉｖｉｔｙ＝Ａ＋ＢＥｉｎｔｅｒ 的线形ＱＳＡＲ方程，此方程物相关系数Ｒ＝０．８９５。带交叉验证的复相关系Ｒ＾２＝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
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| 关 键 词： | 血管紧张素 转换酶抑制剂 ACEI 抗高血压药 |
| 修稿时间： | 1999-06-15 |
The Research on ACEI 3D Receptor Model by Using PARM |
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| SHEN Min,PEI Jian\|Feng ZHOU Jia\|Ju.The Research on ACEI 3D Receptor Model by Using PARM[J].Computers and Applied Chemistry,1999,16(5):337-342. |
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| Authors: | SHEN Min PEI Jian\|Feng ZHOU Jia\|Ju |
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| Abstract: | 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. |
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| Keywords: | KEYWORDS Pseudo atomic receptor model Angotersin\|Converting Enzyme Inhibitor Receptor active site model |
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