Docking Approach And Study Of Some Docking Parameters With MOE

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The study focuses on evaluating the effectiveness of MOE (Molecular Operating Environment) in the docking of small ligand molecules to macromolecular protein targets. It compares different scoring functions, including force field and Proxy triangle scoring functions, highlighting that the choice of scoring function significantly impacts the accuracy of predicted binding affinities. The results indicate that using a force field scoring function correlates well with actual binding modes, emphasizing the importance of selecting the appropriate scoring function based on the target in drug discovery processes.