Table 3. CoMSIA-SIMCA analysis for the training set upon five-group cross-validation.

Actual/Predicted	IV	V	VI	VII	Total
IV	21	1	0	0	22
V	0	8	1	0	9
VI	0	1	9	0	10
VII	0	0	1	6	7

Category IV: pKd < 5; Category V: 5 ≤ pKd < 6; Category VI: 6 ≤ pKd < 7; Category VII: pKd ≥ 7.