Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors

Abstract

We have used SOM and grid 3D and 4D QSAR schemes for modeling the activity of a series of dihydrofolate reductase inhibitors. Careful analysis of the performance and external predictivities proves that this method can provide an efficient inhibition model.

Keywords

• Self-organizing neural network
• 3D QSAR
• 4D QSAR
• SOM-4D QSAR
• CoMSA.