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Article ID: 254 - Last Modified: May 9, 2011

What does the 'stability' of a QSAR model mean, and how is it calculated?

Phase QSAR currently reports a Stability statistic, which measures the sensitivity of the predictions to changes in the training set. Using the training set compounds only, a series of leave-10%-out models is built, until at least one prediction is obtained for each member of the training set. Those predictions are then compared to the predictions obtained for the same compounds using the model built on the full training set, and an R2 value (the Stability) is computed.

So if the calculated activity for a given compound changes significantly when it's not included in the training set, then the model is very sensitive to that compound. If this happens for a lot of compounds, you'll get a low Stability, so you should probably avoid that model.

Keywords: QSAR, stability

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