DESIGN OF TOPOLOGICAL INDICES. PART 28. DISTANCE COMPLEMENT MATRIX AND RELATED STRUCTURAL DESCRIPTORS FOR QSAR AND QSPR MODELS

摘要

The structure of a chemical compound is represented in a numerical form by descriptors computed with a variety of equations and algorithms. Structural descriptors derived from the molecular graph are widely used in developing qualitative and quantitative structure-property models, in drug design, screening of chemical databases, similarity and diversity assessment. As a consequence of the significant interest in defining additional structural descriptors for QSPR and QSAR models, we present several molecular descriptors computed from the distance complement DC and reciprocal distance complement RDC matrices. These new structural descriptors are computed with various graph operators: minimum and maximum matrix eigenvalues, spectrum sum, spectrum difference, spectral moment, Wiener, hyper-Wiener, Ivanciuc-Balaban, and information-theory operators. The structural descriptors computed with the novel molecular matrices are tested in QSPR models for the boiling temperature, molar heat capacity, standard Gibbs energy of formation, vaporization enthalpy, refractive index, and density of alkanes.