Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
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چکیده
منابع مشابه
Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
BACKGROUND Computational approaches have emerged as an instrumental methodology in modern research. For example, virtual screening by molecular docking is routinely used in computer-aided drug discovery. One of the critical parameters for ligand docking is the size of a search space used to identify low-energy binding poses of drug candidates. Currently available docking packages often come wit...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2015
ISSN: 1758-2946
DOI: 10.1186/s13321-015-0067-5