Table 6.

Evaluation of best RF models on various datasets

Prediction set	Xeno	FDA	IC50	Ki
RF ALL model
Ki+Xeno	0.98	0.75	0.65	0.96
Ki	0.48	0.66	0.65	0.77*
IC50	0.25	0.35	0.87*	0.61

Note: Pearson correlations between experimental affinities and the RF predictions are reported for the whole datasets but for values marked with ‘*’ that indicates values for a 20% test set.