Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields
J Dreher, Knut Baumann · Chemistry Central Journal · 2009
The goal of this work was to develop ATP binding site descriptors that reflect the pharmacological profile of a predefined set of inhibitor molecules. For this purpose, two different ways of representing the binding site were compared: Sequence based fingerprints and descriptors based on Molecular Interaction Fields (MIFs). To achieve comparability of the different binding sites, the binding pockets needed to be superimposed. Again, two different methods were compared: Structure based techniques and pharmacophore based techniques.