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Citation: Zhu Li-Li, Xu Xiao-Jie. 3D-QSAR Analyses of Melatonin Anta nists[J]. Acta Physico-Chimica Sinica, ;2002, 18(12): 1087-1092. doi: 10.3866/PKU.WHXB20021207 shu

3D-QSAR Analyses of Melatonin Anta nists

Zhu Li-Li ,
Xu Xiao-Jie

1.
College of Chemistry and Molecular Engineering, Peking University,Beijing　100871

Received Date: 1 February 2002
Available Online: 15 December 2002

In this paper, two kinds of 3D-QSAR techniques: comparative molecular fields analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were applied using a data set of 37 melatonin anta nists. The influences of different grid spacing and partial charge models were systematically investigated. The CoMFA contour plots identified several essential features including steric and electrostatic fields, which are valuable for us to take insight into the mechanisms of the intermolecular interactions between inhibitors and receptor.
- Melatonin;Anta nist;3D-QSAR;CoMFA;CoMSIA
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