1. LIBRA-WA: a web application for ligand binding site detection and protein function recognition.
- Author
-
Toti D, Viet Hung L, Tortosa V, Brandi V, and Polticelli F
- Subjects
- Algorithms, Binding Sites, Humans, Kinesins metabolism, Protein Binding, Protein Conformation, Catalytic Domain, Computational Biology methods, Ligands, Proteins metabolism, Software
- Abstract
Summary: 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., Availability and Implementation: LIBRA-WA and LIBRA+ are available at: http://www.computationalbiology.it/software.html., Contact: polticel@uniroma3.it., Supplementary Information: Supplementary data are available at Bioinformatics online., (© The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com)
- Published
- 2018
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