Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships
作者:
X. Gironés,
L. Amat,
R. Carbó-Dorca,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 6
页码: 545-556
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908033223
出版商: Taylor & Francis Group
关键词: Molecular quantum similarity measures;molecular toxicology;toxicity;electron–electron repulsion energy;QSAR;QSTR;logP
数据来源: Taylor
摘要:
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 logPvalues, 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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