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Citation: Peng Tao, Zhou Jia-Ju. Pharmacophore-based 3D Database Searching[J]. Acta Physico-Chimica Sinica, ;2003, 19(09): 886-888. doi: 10.3866/PKU.WHXB20030923 shu

Pharmacophore-based 3D Database Searching

Peng Tao ,
Zhou Jia-Ju

1.
Institute of Process Engineering, Chinese Academy of Sciences, Beijing　100080

Received Date: 18 February 2003
Available Online: 15 September 2003

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.
- Tyrosine kinase inhibitor;Pharmacophore;3D database searching
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