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.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Da C,Kireev Ddoi
10.1021/ci500319fsubject
Has Abstractpub_date
2014-09-22 00:00:00pages
2555-61issue
9eissn
1549-9596issn
1549-960Xjournal_volume
54pub_type
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