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  • Title: Prediction of protein-ligand complex structure by docking software guided by other complex structures.
    Author: Fukunishi Y, Nakamura H.
    Journal: J Mol Graph Model; 2008 Feb; 26(6):1030-3. PubMed ID: 17692546.
    Abstract:
    We developed a new scoring method that selects a protein-ligand complex structure with higher geometrical accuracy than the top-scoring complex structure, using the structural information of known protein-ligand complexes. To apply this method, one or more protein-ligand complex structures must be known for the target protein. A number of predicted structures were generated by the protein-compound docking program for a new ligand, and one of these structures, which showed the maximum overlap with the ligand coordinates of the known protein-ligand complex, was selected as the most probable complex structure.
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