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In the 3-D QSAR server are available now 30 datasets,
more than 230 3-D QSAR models and over 1600 unique molecules.

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KOA

Description

The KOA dataset was taken from Bioorganic & Medicinal Chemistry 14 (2006) 601–610. Paper abstract: Molecular modeling and 3D-QSAR studies were performed on 31 indolomorphinan derivatives to evaluate their antagonistic behaviors on j opioid receptor and provide information for further modification of this kind of compounds. Best predictions were obtained with CoMFA standard model (q2 = 0.693, N = 4, r2 = 0.900) and CoMSIA combined model (q2 = 0.617, N = 4, r2 = 0.904). Both models were further validated by an external test set of eight compounds with satisfactory predictions: r2 = 0.607 for CoMFA and r2 = 0.701 for CoMSIA. In addition, the 3D structure of human j opioid receptor was constructed based on the crystal structure of bovine rhodopsin, and the CoMSIA contour plots were then mapped into the structural model of j opioid receptor–GNTI complex to identify key residues, which might account for j antagonist potency and selectivity. The roles of nonconserved Glu297 and conserved Lys227 of human j opioid receptor were then discussed.