The complementary distance matrix, a new molecular graph metric

Structural descriptors computed from the molecular graph are widely used in developing structure-property models, in drug design, virtual synthesis, chemical database searching, similarity and diversity assessment. Because there is a considerable interest in deriving additional structural descriptors For QSPR and QSAR models, we introduce in this paper the complementary distance matrix, CD, that represents a new molecular graph metric derived from graph distances. Using a formula which is equivalent to that used to compute the reciprocal distance matrix RD. we define the reciprocal complementary distance matrix RCD; in the QSPR models, the descriptors derived from the RCD matrix outperform those obtained from the CD matrix. The graph structural descriptors computed with the new molecular matrices are used to develop structure-property models for the boiling temperature, molar heat capacity, standard Gibbs energy of formation, vaporization enthalpy, refractive index, and density of 134 alkanes C-6-C-10.