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Linear indices of the "molecular pseudograph's atom adjacency matrix": Definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors

Abstract:

A new set of molecular descriptors of relevance to Quantitative Structure-Activity/Property Relationships (QSAR/QSPR) studies and drug design, atomic linear indices was discussed. It was observed that there was much redundancy and overlapping among total linear indices and most of the other structural indices which are in use in the QSPR/QSAR practice. It was found that the local linear indices are an independent indices containing important structural information to be used in QSPR/QSAR and drug design studies. Quantitative models were found to be significant from a statistical point of view and permit a clear interpretation of the studied properties in terms of the structural features of molecules.