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

CAVALLI, ANDREA
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.
Methods in Molecular Biology
169
186
Bottegoni G.; Rocchia W.; Cavalli A.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/116520
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