Data complementary to the paper:
Quant. Struct.-Act. Relat. 16, 25-32 (1997)
ABSTRACT
Molecular 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 found.
Key Words : QSPR, QSAR, Quantum Molecular Similarity Measures, Carbó index, non-branched alkanes, Baker triazines, indole derivatives.
The paper shows the application of molecular quantum similarity measures to the QSAR field. Three practical examples are provided. In all cases, molecular geometries were calculated by means of AMPAC AM1, and approximate overlap similarity measures have been computed with MOLSIMIL 96.
Similarity matrices are available as HTML tables. Molecular structures are stored as MDL-Molfiles. They can be directly visualized with an appropriate viewer, such as MDLI's Chemscape.
This consists of a set of 23 indole derivatives set, with activity at the benzodiazepinic receptor site.
You can view a table of the Overlap Similarity Matrix, and the molecular structures used in the calculation of the similarity matrix.
The Overlap Similarity Matrix and the 33 Molecular structures for the triazines sets are available.
You can view the Overlap Similarity Matrix for the n-alkanes from methane to hexadecane and the molecular structures in XYZ format.
Other examples on Molecular Quantum Similarity
Last updated: January, 14, 1997, by Xavier Fradera
E-Mail Address: xavier@stark.udg.es