Protein-Ligand docking is a powerful technique routinely employed in structure-based drug design. Despite many reported success stories, docking is not always able to provide an accurate and easily interpretable prediction of the structure of the bound complex formed by a small organic molecule and a pharmacologically relevant target. Cluster analysis can represent a versatile and readily available postprocessing tool to be employed in combination with protein-ligand docking to simplify the evaluation of the results and help to overcome present limitations of docking protocols.

Application of conformational clustering in protein-ligand docking

Bottegoni G;
2012

Abstract

Protein-Ligand docking is a powerful technique routinely employed in structure-based drug design. Despite many reported success stories, docking is not always able to provide an accurate and easily interpretable prediction of the structure of the bound complex formed by a small organic molecule and a pharmacologically relevant target. Cluster analysis can represent a versatile and readily available postprocessing tool to be employed in combination with protein-ligand docking to simplify the evaluation of the results and help to overcome present limitations of docking protocols.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11576/2688361
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