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Table 1 The interpretations and mean effect (individual contribution) of descriptors in the model

From: Computer-aided design of some quinazoline analogues as epidermal growth factor receptor inhibitors

Descriptor

Interpretation

ME

ATSC6m and ATSC8e

Are Moreau–Broto autocorrelation of a topological structure, ATS (The ATS descriptor is a graph invariant describing how the property considered is distributed along the topological structure). These descriptors can be seen as a special case in which other types of descriptors can also be derived from

0.360912 and −0.19827

MATS7m

Is a Moran autocorrelation which if applied to a molecular graph. Moran coefficient usually takes value in the interval [−1, +1]. Positive autocorrelation corresponds to positive values of the coefficient whereas negative autocorrelation produces negative values

0.295192

SpMax3_Bhp and SpMax5_Bhs

Are the maximum absolute eigenvalue of Burden modified matrix - n 3 / and - n 5 / weighted by relative I-state and relative polarizabilities, called leading eigenvalue or spectral radius; SpMaxA is the maximum absolute value of the spectrum. These kinds of functions were called by Ivanciuc matrix spectrum operators. This eigenvalue has been suggested as an index of molecular branching; this descriptor talks about branching in molecules

0.112306 and −0.35122

MaxHBint10

Is a maximum E-State descriptor of strength for potential hydrogen bonds of path length 10

0.781081