Table 3.

Ecom₅₀ Molconn PLS and MLR modeling results (protonated and neutral structures)

Model	na	r2b	sc	Fd	q2e	spressf	inputsg
Protonated Structures
PLS	52	0.931	0.46	84.3	0.910	0.53	7
MLR	52	0.862	0.65	34.3	0.812	0.76	8
Neutral Structures
PLS	52	0.905	0.54	59.9	0.855	0.67	7
MLR	52	0.848	0.68	30.7	0.762	0.90	8

^aNumber of compounds.

^bCorrelation coefficient for training set calculations.

^cStandard error (RMSE) for training set calculations.

^dFisher F-test for training set calculations.

^eCorrelation coefficient for leave-one-out cross validation.

^fStandard error for leave-one-out cross validation predications.

^gNumber of descriptor inputs.