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Citation: ZHU Jun, NIU Yan, LEI Xiao-ping. Studies on Three-dimensional QSAR of Muscarinic Receptor A nists[J]. Acta Physico-Chimica Sinica, ;2005, 21(11): 1259-1263. doi: 10.3866/PKU.WHXB20051113 shu

Studies on Three-dimensional QSAR of Muscarinic Receptor A nists

1.
School of Pharmaceutical Sciences, Peking University, Beijing 100083

Corresponding author: LEI Xiao-ping,
Received Date: 20 April 2005
Available Online: 15 November 2005

Three dimensional structure-activity relationship of 55 muscarinic receptor a nists were studied using comparative molecular field analysis (CoMFA) technique. The relationship between the activities and structures was significant with cross-validated value (q²), non-cross-validated value (R²) and standard error of estimate (SEE) of 0.507, 0.982 and 0.218, respectively. The result indicated that there is a od correlation between the distribution of molecular steric and electrostatic field and bioactivity. This model can not only well predict the activity of the compound in the training set and test set, but also contribute to gain further insights into the requirements for potential a nists and rational design of novel molecules based on the CoMFA contour plots.
- M₁ receptor;A nists;CoMFA;Quantitative structure-activity relationships(QSAR)
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