Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.

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 Model

authors

Da C,Kireev D

doi

10.1021/ci500319f

subject

Has Abstract

pub_date

2014-09-22 00:00:00

pages

2555-61

issue

9

eissn

1549-9596

issn

1549-960X

journal_volume

54

pub_type

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