Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR How well can a QSAR model predict the activity of a molecule not in the training set used to create the model? A set of retrospective cross-validation experiments using 20 diverse in-house activity se...

Great work! Correlation between training set similarity and prediction accuracy is observed in traditional QSAR modelling. Interesting to see that this seems to also apply when predicting protein-ligand interactions.
doi.org/10.1021/ci04...