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  • Title: Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.
    Author: Da C, Kireev D.
    Journal: J Chem Inf Model; 2014 Sep 22; 54(9):2555-61. PubMed ID: 25116840.
    Abstract:
    Accurate and affordable assessment of ligand-protein affinity for structure-based virtual screening (SB-VS) is a standing challenge. Hence, empirical postdocking filters making use of various types of structure-activity information may prove useful. Here, we introduce one such filter based upon three-dimensional structural protein-ligand interaction fingerprints (SPLIF). SPLIF permits quantitative assessment of whether a docking pose interacts with the protein target similarly to a known ligand and rescues active compounds penalized by poor initial docking scores. An extensive benchmark study on 10 diverse data sets selected from the DUD-E database has been performed in order to evaluate the absolute and relative efficiency of this method. SPLIF demonstrated an overall better performance than relevant standard methods.
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