New Local Vertex Invariants and Molecular Descriptors Based on Functions of the Vertex Degrees
Roberto Todeschini, Viviana Consonni · BOA (University of Milano-Bicocca) · 2010
Different kinds of Local Vertex Invariants (LOVIs) derived from vertex degrees were reviewed and investigated by comparison. Novel LOVIs, based on a multiplicative form of some vertex degrees defined in literature were also proposed. A data set comprised of 730 diverse molecules with 383 different atom types was used to study similarity/diversity of 17 different LOVIs by Principal Component Analysis. Finally, 12 different kinds of molecular descriptors were derived from each of the LOVIs in analysis, obtaining a total of 204 molecular descriptors. These descriptors were used to calculate QSPR models for the series of 18 hydrocarbons with 8 carbon atoms (C8). The molecular descriptors derived from the new LOVIs gave quite surprising results in correlating the physico-chemical properties of octane isomers.