SPECTRAL-Diagonal-SAR Approach

Here we like to test the performance of the SPECTRAL-Diagonal stmc-ture-activity relationship (SD-SAR) methodology of Section 3.2.2 (Putz, 2013a), against the ordinary QSAR analysis, see Section 2.4.3, for the anti-HTV class of chemical compounds of Section 3. 3.7. 1, either for genuine (as in gas-phase), or Simplified Molecular Input Line Entry System (SMILES) (as in cellular environment, see Section 3. 2.9) molecular forms. 

All in all, the numerical results for all forms of molecules (gas-phase, LoSMoC, BraS) with all considered variants are employed into the actual Spectral-Diagonal-SAR algorithm of Eqs. (3.43a), (3.43b) as well as by ordinary QSAR equations (3.44a) and (3.44b) for all chemical reactivity indices considered correlating the anti-HIV activity of molecules of Table 3.46, with the results of Tables 3.51-3.54. 

However, by the present proof for equivalency of Spectral-DiagonalS AR with ordinary QSAR analysis may further use the actual SD-SAR method whenever analyticity in assessing structure-activity or reactivity-activity modeling interaction is required, i.e., for the final aim of a QSAR analysis through establishing the chemical-biological interaction mechanism. 

TABLE 3.52 The Same Kind ofAnalysis As in Table 3.51, Here For ChemicalHaniness (n) As Molecules of Table 3.46 (Putz Duda, 2013a, b Duda Putz, 2014) 

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