Application of Molecular Quantum Similarity to QSAR
作者:
Xavier Fradera,
Lluís Amat,
Emili Besalü,
Ramon Carbó‐Dorca,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1997)
卷期:
Volume 16,
issue 1
页码: 25-32
ISSN:0931-8771
年代: 1997
DOI:10.1002/qsar.19970160105
出版商: WILEY‐VCH Verlag
关键词: QSPR;QSAR;Quantum Molecular Similarity Measures;Carbó index;non‐branched alkanes;Baker triazines;indole derivatives
数据来源: WILEY
摘要:
AbstractMolecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecular electronic density distributions, are investigated as a potential source of QSAR parameters. By computing the MQSM for all possible molecular pairs in a given molecular set, a Similarity Matrix is obtained, containing relevant information about the structural relationships within the set. Approximate Overlap‐like MQSM using several computational levels are employed to obtain similarity matrices for three molecular sets, taken as test cases: (1) non‐branched alkanes, (2) Baker triazines, (3) indole derivatives. The similarity matrices have been analyzed by means of PCA and PLS techniques. QSAR regression models were derived in order to fit available property or biological activity data. A reasonably good correlation between properties or activities and the similarity measures has been fo
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