Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (09): 886-888.doi: 10.3866/PKU.WHXB20030923

• Note • Previous Articles    

Pharmacophore-based 3D Database Searching

Peng Tao;Zhou Jia-Ju   

  1. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080
  • Received:2003-02-18 Revised:2003-05-09 Published:2003-09-15
  • Contact: Zhou Jia-Ju E-mail:jjzhou@lcc.icm.ac.cn

Abstract: A 3D database searching was conducted with 3DFS in 3D database using the pharmacophore of epidermal growth factor receptor(EGFR) tyrosine kinase inhibitors. Twelve compounds were selected from the hits and their biological activities were predicted using the Flexible Atom Receptor Model (FLARM) method. Two compounds among them were found to have high activities according to the prediction results. So these two compounds may have the inhibition function and structure optimization can be done with these two lead compounds.

Key words: Tyrosine kinase inhibitor, Pharmacophore, 3D database searching