Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
نویسندگان
چکیده
منابع مشابه
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization
BACKGROUND 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 molecular and chemical details. RESULTS Using a subset of 18 diverse targets from the recently introduced DEKOIS 2.0 benchmark...
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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 chemistryrelated molecular details. In all cases, a wide choice of commercially and non-commercially packages are available to perform such...
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Use of DEKOIS 2.0 to gain insights for virtual screening
With DEKOIS we have created an automated workflow to efficiently generate decoy sets based on a certain number of actives for any target [1]. Physico-chemical similarity should be maximized between decoys and actives in order to yield challenging sets for benchmarking, while exact mimicking of potentially active substructures should be avoided to omit latent actives in the decoy set (LADS). Ove...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2015
ISSN: 1758-2946
DOI: 10.1186/s13321-015-0074-6