Abstract
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.
Highlights
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields J Dreher* and K Baumann
CIC-Workshop Frank Oellien Meeting abstracts – A single PDF containing all abstracts in this Supplement is available here. http://www.biomedcentral.com/content/pdf/1752-153X-3-S1-info.pdf
The evolutionary relatedness and structural conservation of these targets often lead to unforeseen cross reactivity
Summary
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields J Dreher* and K Baumann. Address: Institut für Pharmazeutische Chemie, Technische Universität Braunschweig, Beethovenstr. Braunschweig, Germany * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany.
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