Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship, Support Vector Regression, and Linear Regression Methods

Table 2

Statistical data of CoMFA and CoMSIA models on MCF-7 cell inhibition^a.

	CoMFA	CoMSIA
𝑞^2	0.519	0.511
ONC	4	4
SEE	0.434	0.443
𝑟^2	0.816	0.819
𝐹	60.320	57.534
Contribution fraction
𝑆	0.515	0.106
𝐸	0.485	0.239
HB donor		0.442
HB acceptor		0.212

aAbbreviations used are as follows.
𝑞²: Leave-one-out cross-validated (LOOCV) correlation coefficient.
ONC: Optimum number of principal components.
𝑟²: Non-cross-validated correlation coefficient.
SEE: Standard error of estimate.
𝐹: 𝐹-test value.
𝑆: Steric field contribution fraction.
𝐸: Electrostatic field contribution fraction.
HB donor: Hydrogen bond donor field contribution fraction.
HB acceptor: Hydrogen bond acceptor field contribution fraction.