An improved neural network ensemble model of Aldose Reductase inhibitory activity

B. Keshavarz Hedayati, Rafael Parra-Hernandez, Erik M. Laxdal, Nikitas J. Dimopoulos, Panagiotis Alexiou, V. J. Demopoulos

Abstract: In this paper, we improve the results based on a Neural Network-based model that predicts an enzyme (Aldose Reductase) inhibitory activity of a group of compounds. The improvement is due to the judicial selection of ensembles of trained Neural Networks to contribute to the final model. The method is validated on a family of compounds that is different from the families which were used in the training of the model. The results confirm an accurate, chemical-family-independent method that can predict Aldose Reductase inhibitory activity with excellent accuracy.