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Citation: LI Xu-Dong, XU Xiao-Jie, HU Juan. Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching[J]. Acta Physico-Chimica Sinica, ;2008, 24(02): 307-312. doi: 10.3866/PKU.WHXB20080221 shu

Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching

1.
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China; Fujian University of Traditional Chinese Medicine, Fuzhou 350108, P. R. China

Received Date: 3 September 2007
Available Online: 4 December 2007

3D pharmacophore model was characterized using a training set of gpIIb/IIIa inhibitors which consisted of 20 3,4-dihydro-1(1H)-isoquinolinone-based anta nists by the Catalyst program. The best models (linear r=0.7715) were used as database search queries to identify active compounds for glycoprotein IIb/IIIa receptor from the Chinese herbal drugs database (CHDD) and eight active compounds were found by further activity-determined experiment. The validity of the pharmocophore model was proved further by the experimental results.
- 3D pharmacophore model; gpIIb/IIIa; Chinese herbal drugs database
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