New Local Vertex Invariants and Molecular Descriptors Based on Functions of the Vertex Degrees
نویسندگان
چکیده
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.
منابع مشابه
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