Quantitative Structure-Property Relationship Evaluation of Structural Descriptors Derived from the Distance and Reverse
BioChem Press, Ovidiu Ivanciuc, Teodora Ivanciuc, Alexandrù T. Balaban · 2002
Structural descriptors derived from the molecular graph are widely used in developing QSPR and QSAR models, in chemical database searching, drug design, toxicology, virtual screening of combinatorial libraries, similarity and diversity assessment. As a consequence of the significant interest in defining additional structural descriptors for QSPR and QSAR models, we present new molecular descriptors computed from the reverse Wiener RW and reciprocal reverse Wiener RRW matrices. The graph structural descriptors computed with the distance D, reciprocal distance RD, RW, and RRW matrices are used to develop quantitative structure–property models for the boiling temperature, molar heat capacity, standard Gibbs energy of formation, vaporization enthalpy, refractive index, and density of 134 alkanes C6–C10.