Generation of Ligand Conformations in Continuum Solvent Consistent with Protein Active Site Topology:  Application to Thrombin

Using the crystal structure of an inhibitor complexed with the serine protease thrombin (PDB code 1UVT) and the functional group definitions contained within the Catalyst software, a representation of the enzyme's active site was produced (structure-based pharmacophore model). A training set of...

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