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.

Toti, D., Viet Hung, L., Tortosa, V., Brandi, V., Polticelli, F., LIBRA-WA: A web application for ligand binding site detection and protein function recognition, <<BIOINFORMATICS>>, 2018; 34 (5): 878-880. [doi:10.1093/bioinformatics/btx715] [http://hdl.handle.net/10807/163216]

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

Toti, D.
Primo
;
2018

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.
Inglese
Toti, D., Viet Hung, L., Tortosa, V., Brandi, V., Polticelli, F., LIBRA-WA: A web application for ligand binding site detection and protein function recognition, <<BIOINFORMATICS>>, 2018; 34 (5): 878-880. [doi:10.1093/bioinformatics/btx715] [http://hdl.handle.net/10807/163216]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10807/163216
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