pharmine

The following statistics are commonly calculated to determine the predictive capability of a QSAR model.

The r² value measures the explained variance between the predicted and actual activity values. The fold-error of a compound measures the degree of overprediction or underprediction for a compound and is useful for identifying chemical structures which are not well-represented by the QSAR model. The average-fold error avoids the cases in which poor overpredictions are cancelled by equally poor underpredictions. A QSAR model that predicts an activity value perfectly gives an average-fold error of 1 and a model with an average-fold error of less than 2 is considered to be a successful one (Obach et al. 1997).

References

• Obach RS, Baxter JG, Liston TE, Silber BM, Jones BC, Macintyre F, Rance DJ and Wastall P (1997). The prediction of human pharmacokinetic parameters from preclinical and in vitro metabolism data. Journal of Pharmacology and Experimental Therapeutics 283(1): 46-58.

This entry was posted by Yap Chun Wei on Sunday, March 9th, 2008 at 10:32 pm and is filed under Data mining, Pharmacy, Tutorial. You can follow any responses to this entry through the RSS 2.0 feed. You can leave a response, or trackback from your own site.