Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (07): 800-803.doi: 10.3866/PKU.WHXB20050720

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Research on Pseudoreceptor Models for the Inhibitors at GABA Receptors via Flexible Atom Receptor Model

SHEN Bin; LU Zhong-hua; CHI Xue-bin; LÜ Hai-feng; REN Tian-rui   

  1. Computer Network Information Center, Chinese Academy of Sciences, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080
  • Received:2004-11-06 Revised:2004-12-31 Published:2005-07-15
  • Contact: SHEN Bin E-mail:shenbin@sccas.cn

Abstract: A selective pseudoreceptor models for the inhibitors at GABA receptors of fly and rat were built via Flarm program. The pseudoreceptor models simulated the receptors very well and had good predicting ability. The q2 values of the training sets were 0.874 and 0.897, and the r2 values of the predict sets were 0.962 and 0.733. The Flarm models predicted that there are five binding sites when the compounds bind with GABA receptors, but there might be some different favoritism between the GABA receptors of fly and rat. The results were in accordance with pharmacorphore models built in previous research, and all the results gave insight to find the relations and differences between the inhibitors acting on the GABA receptor of fly and rat.

Key words: Flexible atom receptor model (Flarm), GABA receptor, Quantitative structure activity relationship(QSAR), Inhibitor