A novel quantitative structure-activity relationship method to predict the affinities of MT3 melatonin binding site.

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Du H, Wang J, Zhang X, Hu Z

A novel quantitative structure-activity relationship method to predict the affinities of MT3 melatonin binding site.

Eur J Med Chem. 2008 Dec;43(12):2861-9. doi: 10.1016/j.ejmech.2008.02.012. Epub 2008 Feb 29.

PubMed ID

18400335 [ View in PubMed

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Abstract

The linear regression (LR) and non-linear regression methods--grid search-support vector machine (GS-SVM) and projection pursuit regression (PPR) were used to develop quantitative structure-activity relationship (QSAR) models for a series of derivatives of naphthalene, benzofurane and indole with respect to their affinities to MT3/quinone reductase 2 (QR2) melatonin binding site. Five molecular descriptors selected by genetic algorithm (GA) were used as the input variables for the LR model and two non-linear regression approaches. Comparison of the results of the three methods indicated that PPR was the most accurate approach in predicting the affinities of the MT3/QR2 melatonin binding site. This confirmed the capability of PPR for the prediction of the binding affinities of compounds. Moreover, it should facilitate the design and development of new selective MT3/QR2 ligands.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Melatonin	Ribosyldihydronicotinamide dehydrogenase [quinone]	IC 50 (nM)	64.57	N/A	N/A	Details