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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. May 2003, Volume 2, Number 5, 334-347 |
QSPR Modeling of Lipophilicity by Means of Correlation Weights
of Local Graph Invariants
Pablo J. Peruzzo, Damian J. G. Marino, Eduardo A. Castro, and Andrey A. Toropov
Internet Electron. J. Mol. Des. 2003, 2, 334-347
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Abstract:
A quantitative structure-property modeling of the log P
(octanol/water partition coefficient) of 76 industrial
chemicals is presented. Estimations are performed by means
of correlation weighting of local invariants of labeled
hydrogen-filled graphs. Results are quite satisfactory, with
lower average deviations than other calculations performed
with similar theoretical methods. Some possible applications
and further extensions of the computation procedure to
estimate other physico-chemical or biological properties are
mentioned.
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