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. 2014 Apr 4;8:373–382. doi: 10.2147/DDDT.S58168

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© 2014 Zhang et al. This work is published by Dove Medical Press Limited, and licensed under Creative Commons Attribution – Non Commercial (unported, v3.0) License

The full terms of the License are available at http://creativecommons.org/licenses/by-nc/3.0/. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed.

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Plots of predicted activity against the corresponding experimental activity on TNF-α and IL-6 inhibition.

Notes: (A) TNF-α and (B) IL-6. The numbers in parentheses indicate the standard deviation of the coefficients. (^AEq1: IR_TNF-α=1229.07 [±132.09] + 119.51 [±26.68] Moran −1255.87 [±140.60] WHIM −2230.10 [±322.05] EEVA, N=26, R²=0.80, R_adj²=0.78, s=11.32, F_3,22=29.75, P=6.33e-08; ^BEq2: IR_IL-6=76.15 [±17.83] + 62.36 [±11.26] H-GETAWAY + 1506.83 [±170.77] R-GETAWAY −8.02 [±1.58] EEVA, N=26, R²=0.93, R_adj²=0.92, s=9.35, F_3,22=98.79, P=6.42e-13). The F-value is related to the F-statistic analysis (Fisher’s test).

Abbreviations: Per, predicted activity; Exp, experimental activity; TNF-α, tumor necrosis factor-α; IL-6, interleukin-6; Eq, equation; IR, inhibition rate; Moran, Moran topological autocorrelation descriptors; WHIM, Weighted Holistic Invariant Molecular descriptors; EEVA, electronic Eigenvalue descriptors; N, the number of compounds taken into account in the regression; R², the multiple correlation coefficient; R_adj², adjusted multiple correlation coefficient; s, residual standard error; GETAWAY, GEometry, Topology and Atom-Weights AssemblY descriptors.