一种新的可用于预测分子活性的受体模拟方法

一种新的可用于预测分子活性的受体模拟方法

陈红明, 任天瑞, 周家驹

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

收稿日期:1996-09-11 修回日期:1997-05-04 出版日期:1997-09-15 发布日期:1997-09-15

A New Method of Receptor Mapping to Predict Bioactivity

Hong-Ming Chen, Tian-Rui Ren, Jia-Ju Zhou

Laboratory of Computer Chemistry,Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080

Received:1996-09-11 Revised:1997-05-04 Online:1997-09-15 Published:1997-09-15

摘要/Abstract

摘要： 我们尝试利用遗传算法来构造虚拟受体模型,并利用虚拟受体模型与配体分子的相互作用能对已知分子的生物活性数据进行回归来预测未知分子的生物活性。对ALS酶抑制剂体系的计算表明,此方法能给出ALS酶抑制剂的合理的预报值。

关键词: 遗传算法, QSAR, 虚拟受体模型, ALS酶

Abstract: We used genetic algorithm to construct pseudoreceptor site models and made use of the high correlation between interaction energy, which was between the models and the ligands, and bioactivity data of known molecules to predict the bioactivity of unknown molecules. For the system of ALS enzyme inhibitor, this emthod can give reasonable predictions of the bioactivity of ALS enzyme inhibitor.

Key words: Genetic algorithm, QSAR, Pseudoreceptor model, ALS enzyme

Supporting: ^*This project was supported by the National Natural Science Foundation of China.

陈红明, 任天瑞, 周家驹. 一种新的可用于预测分子活性的受体模拟方法[J]. .

Hong-Ming Chen, Tian-Rui Ren, Jia-Ju Zhou. A New Method of Receptor Mapping to Predict Bioactivity[J]. .

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