Molecular simulations of drug–receptor complexes in anticancer research.This product detection tool installs software on your Microsoft Windows device that allows HP to detect and gather data about your HP and Compaq products to provide quick access to support information and solutions. Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold. Vaquero, Julio Álvarez-Builla, Alvaro Cortés-Cabrera, Federico Gago, Emma Terricabras, Víctor Segarra. Castillo, Fabiana Filace, Carolina Burgos, Juan J. Esterase LpEst1 from Lactobacillus plantarum: A Novel and Atypical Member of the αβ Hydrolase Superfamily of Enzymes. Yanaisis Alvarez, María Esteban-Torres, Álvaro Cortés-Cabrera, Federico Gago, Iván Acebrón, Rocío Benavente, Karin Mardo, Blanca de las Rivas, Rosario Muñoz, José M.Acta Crystallographica Section D Biological Crystallography 2015, 71 Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase fromĮscherichia coli. Sánchez-Murcia, Federico Gago, Iván Acebrón, Blanca de las Rivas, Rosario Muñoz, José M. Rocío Benavente, María Esteban-Torres, Gert-Wieland Kohring, Álvaro Cortés-Cabrera, Pedro A.Journal of Molecular Recognition 2015, 28 Improvements, trends, and new ideas in molecular docking: 2012-2013 in review. Elizabeth Yuriev, Jessica Holien, Paul A.Maryam Hamzeh-Mivehroud, Babak Sokouti, Siavoush Dastmalchi.Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan. Hermoso, Marta Bruix, Margarita Menéndez. Campanero-Rhodes, Esther García, Isabel Usón, Rubén M. Noemí Bustamante, Manuel Iglesias-Bexiga, Noelia Bernardo-García, Noella Silva-Martín, Guadalupe García, María A.Azizeh Abdolmaleki, Fereshteh Shiri, Jahan B.
Hakin-1, a New Specific Small-Molecule Inhibitor for the E3 Ubiquitin-Ligase Hakai, Inhibits Carcinoma Growth and Progression.
Divya Jhinjharia, Aman Chandra Kaushik, Shakti Sahi.
Journal of Chemical Information and Modeling 2014, 54 ALFA: Automatic Ligand Flexibility Assignment. Javier Klett, Álvaro Cortés-Cabrera, Rubén Gil-Redondo, Federico Gago, and Antonio Morreale.Aggregated Compound Biological Signatures Facilitate Phenotypic Drug Discovery and Target Elucidation. Alvaro Cortes Cabrera, Daniel Lucena-Agell, Mariano Redondo-Horcajo, Isabel Barasoain, José Fernando Díaz, Bernhard Fasching, and Paula M.This article is cited by 14 publications. CRDOCK is now included within VSDMIP, our integrated platform for drug discovery. 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. A typical ligand can be docked, on average, in just ∼13 s. 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. CRDOCK employs a precomputed library of ligand conformations that are initially generated from one-dimensional SMILES strings. This modularity ensures the easy configuration of custom-made protocols that can be optimized depending on the problem in hand. An 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.
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