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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. October 2002, Volume 1, Number 10, 527-544 |
A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors
Derived From 3D Structures
Marjan Vracko and Johann Gasteiger
Internet Electron. J. Mol. Des. 2002, 1, 527-544
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Abstract:
A relationship between the 3D structure and biological activity was
studied for a set of 105 flavonoid derivatives using a
counterpropagation neural network. The 3D structures were
determined in two ways, either by the empirical structure generator
CORINA or by optimization within the semiempirical AM1
approximation. Furthermore, we compared two types of structure
representations, the radial distribution function (RDF) method and
the 'spectrum-like' representation. We show how different
methods for 3D structure determination and different
representations influence the quality of QSAR models. For all
methods considered we found comparable models for the
relationship between structure and biological activity. The
computation times in 3D structure determination are visibly shorter
for CORINA as against the AM1 method.
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