Is EC class predictable from reaction mechanism?

BMC Bioinformatics

Table 1 Cross-validation accuracy

Package	CARET, Train			randomForest
Method	SVM (RBF)	SVM (poly)	kNN	RF	RF-OOB
Human Designed	0.865	0.883	0.787	0.907	0.910
Overall Bond Change	0.681	0.640	0.618	0.682	0.682
Overall Reaction Similarity	0.714	0.703	0.666	0.708	0.707
Composite Bond Change	0.623	0.611	0.557	0.614	0.616
Mechanistic Similarity	0.598	0.574	0.515	0.567	0.566

Average cross-validated accuracy over 10 repetitions of 10-fold cross-validation, as shown in Figure 2, for four methods and five descriptor sets

ISSN: 1471-2105