Potential and Limitations of Ensemble Docking

A major problem in structure-based virtual screening applications is the appropriate selection of a single or even multiple protein structures to be used in the virtual screening process. A priori it is unknown which protein structure(s) will perform best in a virtual screening experiment. We invest...

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Veröffentlicht in:	Journal of chemical information and modeling 2012-05, Vol.52 (5), p.1262-1274
Hauptverfasser:	Korb, Oliver, Olsson, Tjelvar S. G., Bowden, Simon J., Hall, Richard J., Verdonk, Marcel L., Liebeschuetz, John W., Cole, Jason C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Analytical, structural and metabolic biochemistry Binding Sites Biological and medical sciences Chemistry Crystals Drug Delivery Systems Drug Discovery Exact sciences and technology Fundamental and applied biological sciences. Psychology General and physical chemistry General pharmacology General. Nomenclature, chemical documentation, computer chemistry Interactions. Associations Intermolecular phenomena Ligands Medical sciences Molecular biophysics Pharmaceutical technology. Pharmaceutical industry Pharmaceuticals Pharmacology. Drug treatments Proteins Proteins - chemistry Small Molecule Libraries Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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