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.
Todeschini, R., Consonni, V. (2010). New local vertex invariants and molecular descriptors based on functions of the vertex degrees. MATCH, 64(2), 359-372.
New local vertex invariants and molecular descriptors based on functions of the vertex degrees
TODESCHINI, ROBERTO
;CONSONNI, VIVIANA
2010
Abstract
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.
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