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

Author(s): Jaroslaw Polanski | Andrzej Bak | Rafal Gieleciak | Tomasz Magdziarz

Journal: Molecules ISSN 1420-3049
Volume: 9; Issue: 12; Start page: 1148; Date: 2004;
Original page

Keywords: Self-organizing neural network | 3D QSAR | 4D QSAR | SOM-4D QSAR | CoMSA.

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.