物理化学学报 >> 1997, Vol. 13 >> Issue (07): 626-631.doi: 10.3866/PKU.WHXB19970710

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一种基于虚拟受体模型的定量构效关系研究方法

陈红明,周家驹,谢桂荣,任天瑞   

  1. 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:1996-12-23 修回日期:1997-03-16 发布日期:1997-07-15
  • 通讯作者: 周家驹

A QSAR Research Method Based on Pseudoreceptor Model

Chen Hong-Ming,Zhou Jia-Ju,Xie Gui-Rong,Ren Tian-Rui   

  1. Laboratory of Computer Chemistry,Chinese Academy of Science,Beijing 100080
  • Received:1996-12-23 Revised:1997-03-16 Published:1997-07-15
  • Contact: Zhou Jia-Ju

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摘要：

提出了一种可用于定量构效关系研究的PARM（Pseudo Atomic Receptor Mode）算法．算法中定义了一套虚拟受体原子，并利用遗传算法构造了一系列虚拟受体模型．这些模型具有高的受体－配体相互作用能和生物活性间的相关性，并能预报未知分子的生物活性．应用此算法对钾离子通道开放剂体系进行了QSAR研究, 获得了较好的结果.

关键词: 虚拟受体模型, 遗传算法, 定量构效关系

Abstract:

In this paper, PARM algorithm which can be used in QSAR research was put forward. In this algorithm, a set of pseudo atom was defined and a series of pseudo receptor model was generated by using genetic algorithm. These models which have high correlation between receptor-liagnd interaction and bioactivity can predict bioactivity of unknown molecules. This algorithm was used to investigate the K+ channel opener system. The reasonable results were obtained.

Key words: Pseudoreceptor model, Genetic algorithm, Quantitative structure-activity-relationship