Prediction of proteinligand complex structure by docking software guided by other complex structures
We developed a new scoring method that selects a proteinligand complex structure with higher geometrical accuracy than the top-scoring complex structure, using the structural information of known proteinligand complexes. To apply this method, one or more proteinligand 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 proteinligand complex, was selected as the most probable complex structure.
proteinligand complex proteinligand docking docking score