3D-e-Chem Virtual Machine
3D
A freely available Virtual Machine encompassing tools, databases, and workflows for cheminformaticians, including new resources developed for ligand binding site comparisons and GPCR research.
Updated 21 months ago
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Image: Anthony Kelly
Many new protein targets have been discovered recently and it has been shown that clinical efficacy is often the result of polypharmacological action of drug molecules (the interaction with more than one protein target). But exploitation of this insight is hampered because we can not efficiently integrate large volumes of heterogeneous data from different disciplines. The data needs to be properly integrated in order to extract useful information that is manageable and applicable in various life science disciplines. This project will develop technologies to improve the integration of ligand and protein data for structure-based prediction of protein-ligand selectivity and polypharmacology.