LIBRA-WA: A web application for ligand binding site detection and protein function recognition

Daniele Toti, Le Viet Hung, Valentina Tortosa, Valentina Brandi, Fabio Polticelli

Risultato della ricerca: Contributo in rivistaArticolo in rivista

10 Citazioni (Scopus)

Abstract

Recently, LIBRA, a tool for active/ligand binding site prediction, was described. LIBRA's effectiveness was comparable to similar state-of-the-art tools; however, its scoring scheme, output presentation, dependence on local resources and overall convenience were amenable to improvements. To solve these issues, LIBRA-WA, a web application based on an improved LIBRA engine, has been developed, featuring a novel scoring scheme consistently improving LIBRA's performance, and a refined algorithm that can identify binding sites hosted at the interface between different subunits. LIBRA-WA also sports additional functionalities like ligand clustering and a completely redesigned interface for an easier analysis of the output. Extensive tests on 373 apoprotein structures indicate that LIBRA-WA is able to identify the biologically relevant ligand/ligand binding site in 357 cases (∼96%), with the correct prediction ranking first in 349 cases (∼98% of the latter, ∼94% of the total). The earlier stand-alone tool has also been updated and dubbed LIBRA+, by integrating LIBRA-WA's improved engine for cross-compatibility purposes.
Lingua originaleEnglish
pagine (da-a)878-880
Numero di pagine3
RivistaBioinformatics
Volume34
DOI
Stato di pubblicazionePubblicato - 2018

Keywords

  • Algorithms
  • Binding Sites
  • Catalytic Domain
  • Computational Biology
  • Humans
  • Kinesin
  • Ligands
  • Protein Binding
  • Protein Conformation
  • Proteins
  • Software

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