English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/112263
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

CRDOCK: An ultrafast multipurpose protein-ligand docking tool

AuthorsCortés Cabrera, Álvaro ; Klett, Javier ; Dos Santos, Helena G.; Perona, Almudena ; Gil Redondo, Rubén ; Francis, Sandrea M. ; Priego, Eva María ; Gago, Federico ; Morreale, Antonio
Issue Date2012
PublisherAmerican Chemical Society
CitationJournal of Chemical Information and Modeling 52: 2300- 2309 (2012)
AbstractAn ultrafast docking and virtual screening program, CRDOCK, is presented that contains (1) a search engine that can use a variety of sampling methods and an initial energy evaluation function, (2) several energy minimization algorithms for fine tuning the binding poses, and (3) different scoring functions. This modularity ensures the easy configuration of custom-made protocols that can be optimized depending on the problem in hand. CRDOCK employs a precomputed library of ligand conformations that are initially generated from one-dimensional SMILES strings. Testing CRDOCK on two widely used benchmarks, the ASTEX diverse set and the Directory of Useful Decoys, yielded a success rate of ∼75% in pose prediction and an average AUC of 0.66. A typical ligand can be docked, on average, in just ∼13 s. Extension to a representative group of pharmacologically relevant G protein-coupled receptors that have been recently cocrystallized with some selective ligands allowed us to demonstrate the utility of this tool and also highlight some current limitations. CRDOCK is now included within VSDMIP, our integrated platform for drug discovery. © 2012 American Chemical Society.
URIhttp://hdl.handle.net/10261/112263
DOI10.1021/ci300194a
Identifiersdoi: 10.1021/ci300194a
issn: 1549-9596
Appears in Collections:(CBM) Artículos
(IBV) Artículos
(IQM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.