. Author manuscript; available in PMC: 2014 Oct 1.

Published in final edited form as: Biomaterials. 2013 Jul 25;34(32):10.1016/j.biomaterials.2013.07.011. doi: 10.1016/j.biomaterials.2013.07.011

Table 2.

QSAR equation related oxLDL uptake inhibition and descriptors of polymers, statistical analysis of the model fit and relative influence of descriptors on the QSAR model. oxLDL uptake inhibition = −617.97111 + 6528.05803*G3p + 187.62572*HOMA + 608:22915*Ds − 391.41561*R5u + 1179.44106*G1u.

Relative influence of descriptors
G3p	1.000000	3rd component symmetry directional WHIM index/weighted by atomic polarizabilities
HOMA	0.329363	Harmonic oscillator model of aromaticity index
Ds	0.382432	D total accessibility index/weighted by atomic electrotopological states
R5u	0.314173	R autocorrelation of lag 5/unweighted
G1u	0.245292	1st component symmetry directional WHIM index/unweighted.
QSAR fit

Root mean square error (RMSE)		8.65491
Correlation coefficient (R²)		0.91
Cross-validated RMSE		14.65
Cross-validated R²		0.77

WHIM descriptors (G3p, Ds, G1u): (Weighted Holistic Invariant Molecular descriptors), which are geometrical descriptors based on statistical indices calculated on the projections of the atoms along principal axes.

Geometrical descriptors (HOMA): different kinds of conformationally dependent descriptors based on the molecular geometry.

GETAWAY descriptors: descriptors calculated from the leverage matrix obtained by the centered atomic coordinates (molecular influence matrix, MIM).