Docking-based inverse virtual screening: methods, applications, and challenges
نویسندگان
چکیده
منابع مشابه
Docking-based inverse virtual screening: methods, applications, and challenges
Identifying potential protein targets for a small-compound ligand query is crucial to the process of drug development. However, there are tens of thousands of proteins in human alone, and it is almost impossible to scan all the existing proteins for a query ligand using current experimental methods. Recently, a computational technology called docking-based inverse virtual screening (IVS) has at...
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Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM), 3D ligand similarity (SQW, ROCS), and protein structure-based docking (FLOG, FRED, Glide). Active and decoy compound sets were assembled from both the MDDR and the Merck compound databases. Averaged over multiple targets, ...
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ژورنال
عنوان ژورنال: Biophysics Reports
سال: 2018
ISSN: 2364-3439,2364-3420
DOI: 10.1007/s41048-017-0045-8