Property Space and Dynamic QSAR Analyses

From a mathematical point of view, such correlahons may be analyzed by considering their regression coefficients. However, using regression coefficients as independent variables may lead to mathemahcal dead-ends. We thus looked for a descriptor of property space that would be both informative and simple to use. 

The global sensitivity (Sensitivityx.a will be the average of the pairwise sensitivities computed for all possible pairs of N conformers, i.e. for N(N-l) pairs. 

The objechve of this example [25] was to examine whether and how range and sensihvity can be successfully used as descriptors of the space of relevant physicochemical properhes, and correlated with affinihes and receptor subtype selectivihes for a heterogeneous set of ligands of aj-adrenoceptors (aj-ARs) taken 

A clear trend was also apparent among the physicochemical properties, since the lipophilicity range yielded the best correlations for both ApKj b and ApKj, while the dipole space yielded the lowest. Interestingly, all significant correlation coefficients were posihve, implying that tti-AR selectivities are mainly proportional to variations in physicochemical properties, as expressed mainly by range. 

Given the absence of correlation between the sensitivity and range descriptors, we also examined whether a two-variable equation would improve on Eq. (2). As shown by Eq. (3), the inclusion of two independent variables in the same equations improved their predictive capacity  

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