Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR).

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Caron G, Ermondi G

Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR).

J Med Chem. 2007 Oct 4;50(20):5039-42. Epub 2007 Aug 31.

PubMed ID

17760433 [ View in PubMed

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Abstract

To address the dependence of GRIND-based 3D-QSAR on data set flexibility, we investigate a series of oxidosqualene cyclase (OSC) inhibitors. The results indicate that statistical models are determined independently of the data set but that despite identification of the same outliers and the acceptable test set prediction, not all models show good predictive correlation coefficient (q2). Moreover, the best model was obtained using a data set of the lowest energy conformers generated by a conformational analysis.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
R048-8071	Lanosterol synthase	IC 50 (nM)	6.5	N/A	N/A	Details