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Título

CRDOCK: An ultrafast multipurpose protein-ligand docking tool

Autor Cortés Cabrera, Álvaro; Klett, Javier ; Dos Santos, Helena G.; Perona, Almudena; Gil Redondo, Rubén ; Francis, Sandrea M. ; Priego, Eva María ; Gago, Federico ; Morreale, Antonio
Fecha de publicación 2012
EditorAmerican Chemical Society
Citación Journal of Chemical Information and Modeling 52: 2300- 2309 (2012)
ResumenAn 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.
URI http://hdl.handle.net/10261/112263
DOI10.1021/ci300194a
Identificadoresdoi: 10.1021/ci300194a
issn: 1549-9596
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