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  • How to improve docking calculations

    The Community Structure-Activity Resource (CSAR) is a center founded in 2008 by the National Institute of Health (NIH) for development, validation and benchmarking of docking methodologies. Its first benchmarking exercise took place in 2010 and was published in a special issue of the Journal of Chemical Information and Modeling (J. Chem. Inf. Model 2011, 51, (9), 2025.). The goal of this first exercise was to evaluate the ability of current docking methods to predict the free binding energy of protein-ligand complexes. Two main results emerged from the study (J. Chem. Inf. Model 2011, 51 2115-2131.):

    • Scoring functions must be improved to correctly predict binding affinities of all the tested target types.
    • The size of the ligand did not seem to affect the scoring quality.
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    01/08/2013 | Tags:

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