Enzymes are one of the most important groups of drug targets, and identifying possible ligand-enzyme interactions is\nof major importance in many drug discovery processes. Novel computational methods have been developed that can\napply the information from the increasing number of resolved and available ligand-enzyme complexes to model new\nunknown interactions and therefore contribute to answer open questions in the field of drug discovery like the identification\nof unknown protein functions, off-target binding, ligand 3D homology modeling and induced-fit simulations.
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