Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets
© Ibrahim et al; licensee Chemistry Central Ltd. 2014
Published: 11 March 2014
Structure-based virtual screening techniques can help to identify new lead structures and complement other screening approaches in drug discovery. Prior to docking, the data (protein crystal structures and ligands) should be prepared with great attention to chemistry-related molecular details. In all cases, a wide choice of commercially and non-commercially packages are available to perform such preparation schemes.
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