Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR)
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- 作者：Giulia Caron ; Giuseppe Ermondi
- 刊名：Journal of Medicinal Chemistry
- 出版年：2007
- 出版时间：October 4, 2007
- 年：2007
- 卷：50
- 期：20
- 页码：5039 - 5042
- 全文大小：195K
- 年卷期：v.50,no.20(October 4, 2007)
- ISSN：1520-4804
文摘
To address the dependence of GRIND-based 3D-QSAR on data set flexibility, we investigate a series ofoxidosqualene cyclase (OSC) inhibitors. The results indicate that statistical models are determinedindependently of the data set but that despite identification of the same outliers and the acceptable test setprediction, not all models show good predictive correlation coefficient (q2). Moreover, the best model wasobtained using a data set of the lowest energy conformers generated by a conformational analysis.