Introduction to Data Mining, (First Edition)
Introduction to Data Mining, (First Edition)
FReDD: Supporting Mining Strategies through a Flexible-Receptor Docking Database
BSB '09 Proceedings of the 4th Brazilian Symposium on Bioinformatics: Advances in Bioinformatics and Computational Biology
Automating molecular docking with explicit receptor flexibility using scientific workflows
BSB'07 Proceedings of the 2nd Brazilian conference on Advances in bioinformatics and computational biology
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A careful analysis of flexible-receptor molecular docking results, particularly those related to details of receptor-ligand interactions, is essential to improve the process of docking and the understanding of intermolecular recognition. Because flexible-receptor docking simulations generate large amounts of data, their manual analysis is impractical. We intend to apply classification decision trees algorithms to better understand this type of docking results. However, prior to that we need to discretize the target attribute, which in this work is the estimated Free Energy of Binding (FEB) of the flexible receptor-ligand interactions. Here we compare three different discretization methods, by equal frequency (1), by equal width (2) and our proposed method, based on the mode and standard deviation (3) of the FEB values.