Novel graphical matrix and distance-based molecular descriptors
Milan Randić, Nabamita Basak, Dejan Plavšić · Institutional Repository of the Ruđer Bošković Institute (Ruđer Bošković Institute) · 2004
We draw attention to graphical 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 graphical matrix G associated with a molecule whose off-diagonal 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 usability of the extracted »double« invariants as predictor variables in QSPR studies of molecules has been tested on the total steric energies of octane isomers.