Table 4.

Ecom₅₀ CODESSA MLR modeling results (protonated and neutral structures)

Model	na	r2b	sc	Fd	q2e	inputsf
Protonated Structures
MLR	52	0.943	0.38	89.6	0.917	8
Neutral Structures
MLR	52	0.920	0.45	63.2	0.882	8

^aNumber of compounds.

^bCorrelation coefficient for training set calculations.

^cSigma for training set calculations.

^dFisher F-test statistic for training set calculations.

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

^fNumber of descriptor inputs.