Quantitative reactivity-activity relationships QRAR

The working ligand progress curve (10) directly depends on recorded and computed activity, which in turn depend on the chemical reactivity indices considered, employing what can be called quantitative reactivity-activity relationships (QRAR). For each DFT framework and each reactivity index, a different progress curve for a given ligand-receptor interaction is obtained. The immediate inference can be made that faster consumption of L(f) is involved for the more reactive index, and therefore, a more preeminent reactivity principle is associated. This allows the researcher... 

Table 10 The synopsis of the quantitative (x, r), n, m) reactivity indices-EROD activity relationships (EROD-QRAR), including the correlation factor (R) and the initial predicted concentration of Eq. (12a), Lo = exp(— A ) ) [pM], for each index/quantum chemical method considered in Tables 6, 7, 8 and 9 against the EROD activity of Table 5...

TABLE 3.68 The Synopsis of the Quantitative (%, t], tc, ro) Reactivity Indices-EROD Activity Relationships (EROD-QRAR), Including the Correlation Factor (R) and the... 

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