Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (07): 626-631.doi: 10.3866/PKU.WHXB19970710

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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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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