Benchmark Data Sets for Structure-Based Computational Target Prediction

Structure-based computational target prediction methods identify potential targets for a bioactive compound. Methods based on protein–ligand docking so far face many challenges, where the greatest probably is the ranking of true targets in a large data set of protein structures. Currently, no standa...

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Veröffentlicht in:	Journal of chemical information and modeling 2014-08, Vol.54 (8), p.2261-2274
Hauptverfasser:	Schomburg, Karen T., Rarey, Matthias
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Benchmarking Benchmarks Binding Sites Biochemistry Biological activity Crystallography, X-Ray Datasets as Topic Enzyme Inhibitors - chemistry Histone Deacetylases - chemistry Humans Ligands Molecular Docking Simulation Performance evaluation Phosphoric Diester Hydrolases - chemistry Predictions Protein Binding Protein Conformation Proteins Serine Proteases - chemistry Small Molecule Libraries - chemistry Structure-Activity Relationship Thermodynamics
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