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Artículo

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening

Radusky, Leandro GabrielIcon ; Ruiz Carmona, Sergio; Modenutti, Carlos PabloIcon ; Barril, Xavier; Turjanski, AdrianIcon ; Marti, Marcelo AdrianIcon
Fecha de publicación: 08/2017
Editorial: American Chemical Society
Revista: Journal of Chemical Information and Modeling
ISSN: 1549-9596
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

Virtual screening is a powerful methodology to search for new small molecule inhibitors against a desired molecular target. Usually, it involves evaluating thousands of compounds (derived from large databases) in order to select a set of potential binders that will be tested in the wet-lab. The number of tested compounds is directly proportional to the cost, and thus, the best possible set of ligands is the one with the highest number of true binders, for the smallest possible compound set size. Therefore, methods that are able to trim down large universal data sets enriching them in potential binders are highly appreciated. Here we present LigQ, a free webserver that is able to (i) determine best structure and ligand binding pocket for a desired protein, (ii) find known binders, as well as potential ligands known to bind to similar protein domains, (iii) most importantly, select a small set of commercial compounds enriched in potential binders, and (iv) prepare them for virtual screening. LigQ was tested with several proteins, showing an impressive capacity to retrieve true ligands from large data sets, achieving enrichment factors of over 10%. LigQ is available at http://ligq.qb.fcen.uba.ar/.
Palabras clave: Quimioinformatica , Virtual Screening
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/55495
DOI: https://dx.doi.org/10.1021/acs.jcim.7b00241
URL: https://pubs.acs.org/doi/10.1021/acs.jcim.7b00241
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Articulos(IQUIBICEN)
Articulos de INSTITUTO DE QUIMICA BIOLOGICA DE LA FACULTAD DE CS. EXACTAS Y NATURALES
Citación
Radusky, Leandro Gabriel; Ruiz Carmona, Sergio; Modenutti, Carlos Pablo; Barril, Xavier; Turjanski, Adrian; et al.; LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening; American Chemical Society; Journal of Chemical Information and Modeling; 57; 8; 8-2017; 1741-1746
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