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True prediction of lowest observed adverse effect levels.

García-Domenech R, de Julián-Ortiz JV, Besalú E

Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, Burjassot, Valencia, Spain. ramon.garcia@uv.es

A database of structurally heterogeneous chemical structures with their experimental values of Lowest Observed Adverse Effect Levels (LOAELs) was modeled using graph theoretical descriptors. Variable selection for multiple linear regression (MLR) and linear discriminant analysis (LDA) was accomplished by the Internal Test Set (ITS) method in order to achieve true predicted LOAEL values. The results obtained can be considered good if we take in count the structural diversity of the training set.

Published 19 July 2006 in Mol Divers, 10(2): 159-68.
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