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Quantum Chemistry

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

PubMed
Authors: Gironés X, Amat L, Carbó-Dorca R

Year

1999

Paper ID

13367

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

100

Citations

32

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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  • In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models.

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References & Citation Signals

[1] DOI https://doi.org/10.1080/10629369908033223 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/10674292/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-06-20 08:59:33

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