engleski

Novel graphycal matrix and distance-based molecular descriptors

We draw attention to graphycal matrices as a source of numerous structural invariants that could be used as predictor variables in QSPR and QSAR studies of molecules. In particular we put forward a novel graphycal matrix G associated with a molecule whose element G_ij is the subgraph of the corresponding molecular graph obtained from it by deleting vertices i and j. Several molecular descriptors have been extracted from the G matrix and its numerical realization, the G_w matrix, based on the Wiener index. The usuability of the extracted double invariants as predictor variables in QSPR studies of molecules has been tested on the total steric energies of octane isomers.

graphycal matrix; molecular descriptors

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