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Issue 40, 2010
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Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

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Abstract

The scoring function is one of the most important components in structure-based drug design. Despite considerable success, accurate and rapid prediction of protein–ligand interactions is still a challenge in molecular docking. In this perspective, we have reviewed three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are used for protein–ligand docking. The commonly-used assessment criteria and publicly available protein–ligand databases for performance evaluation of the scoring functions have also been presented and discussed. We end with a discussion of the challenges faced by existing scoring functions and possible future directions for developing improved scoring functions.

Graphical abstract: Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

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Publication details

The article was received on 07 Apr 2010, accepted on 03 Aug 2010 and first published on 23 Aug 2010


Article type: Perspective
DOI: 10.1039/C0CP00151A
Citation: Phys. Chem. Chem. Phys., 2010,12, 12899-12908
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    Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

    S. Huang, S. Z. Grinter and X. Zou, Phys. Chem. Chem. Phys., 2010, 12, 12899
    DOI: 10.1039/C0CP00151A

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