TABLE 1

FROM:

Quantitative approaches to computational vaccinology

Irini A Doytchinova and Darren R Flower

Table 1. Statistics of the additive and Comparative Molecular Similarity Indices Analysis (CoMSIA) models for HLA-A*0201 binding

Parameter	Additive method	CoMSIA
n	340	266
q2 LOO	0.337	0.683
q2 CV5 *	-	0.656
q2 LHO †	-	0.558
NC	5	7
SEPLOO	0.726	0.443
r2	0.898	0.891
r2 bootstrap ‡	-	0.924
SEE	0.285	0.260
F-ratio	588.883	265.082
Fractions
Steric	-	0.145
Electrostatic	-	0.320
Hydrophobic	-	0.210
Hydrogen-bond donor	-	0.161
Hydrogen-bond acceptor	-	0.164
Residuals
Residual │0.5│	172 (63.2%)	168 (50.5%)
│0.5│ < residual │1.0│	128 (29.3%)	78 (37.5%)
Residual > │1.0│	40 (7.5%)	20 (12.0%)
Mean │residual│	0.573	0.489
Standard deviation	0.442	0.462

^* Mean value of 20 runs;

^† mean value of 50 runs;

^‡ mean value of 20 runs; LOO, 'leave-one-out' cross-validation; SEP, standard error of predictions; SEE, standard error of estimate.