A new strategy for using supervised artificial neural networks in QSAR

Abstract

A new type of environmental QSAR model is presented for the common situation in which the biological activity of molecules mainly depends on their 1-octanol/water partition coefficient (log P). In a first step, a classical regression equation with log P is derived. The residuals obtained with this simple linear equation are then modeled from a supervised artificial neural network including different molecular descriptors as input neurons. Finally, results produced by the linear and nonlinear models are both considered for calculating the activity values, which are compared with the initial actual activity values. A heterogeneous database of 569 organic compounds with 96-h LC50s measured to the fathead minnow (Pimephales promelas), randomly divided into a training set of 484 chemicals and a testing set of 85 chemicals, was used as illustrative example to show the potentialities of this new modeling strategy Finally, practical suggestions are given for designing this type of hybrid QSAR model.

Keywords:

• Supervised artificial neural network
• Regression equation
• Hybrid model
• Acute toxicity
• Fathead minnow
• Pimephales promelas