Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.
In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic parameter in QSPR studies. In addition a new type of MQSM is presented in this work: it is based on the expectation value of electron-electron repulsion energy. The molecular properties studied here, as application examples are aquatic toxicity, toxicology on Bacteria and inhibition of a macromolecule employing four different molecular sets.
Gironés
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Institute of Computational Chemistry, University of Girona, Catalonia, Spain.
Amat
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Carbó-Dorca
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R
D011789:Quantum Theory; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry* / Q000633:toxicity
D015262:Xenobiotics