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Structure-based virtual screening software tools | Drug discovery data analysis

Structure-based virtual screening software tools | Drug discovery data analysis One of the most widely used techniques for ligand virtual screening is structure-based molecular docking to model the binding pose of a ligand in the binding site of the receptor protein followed by the prediction of binding affinity and/or free energy. In contrast to ligand-based approaches that need an initial set of bioactive compounds, the only experimental data required for structure-based docking is the 3D structure of the protein target, although homology models can be used instead.
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