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Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.

X Gironés·L Amat·R Carbó-Dorca
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Abstract

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.

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Quantum TheoryStructure-Activity RelationshipXenobioticsJournal ArticleResearch Support, Non-U.S. Gov't

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X Gironés, L Amat, R Carbó-Dorca. 1999. Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.. https://doi.org/10.1080/10629369908033223

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