Institut für Strahlenchemie, Max-Planck-Institut für Kohlenforschung
Abstract
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for
fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure-
Activity Relationship (QSAR) models, either using or not using molecular descriptors,
respectively. Recursive Neural Networks (RNN) derive a QSAR by direct treatment of the
molecular structure, described through an appropriate graphical tool (variable-size labeled
rooted ordered trees) by defining suitable representation rules. The input trees are encoded by
an adaptive process able to learn, by tuning its free parameters, from a given set of structureactivity
training examples. Owing to the use of a flexible encoding approach, the model is
target invariant and does not need a priori definition of molecular descriptors. The results
obtained in this study were analyzed together with those of a model based on molecular
descriptors, i.e. a Multiple Linear Regression (MLR) model using CROatian MultiRegression
selection of descriptors (CROMRsel). The comparison revealed interesting similarities that
could lead to the development of a combined approach, exploiting the complementary
characteristics of the two approaches