Automated Docking Screens: A Feasibility Study
نویسندگان
چکیده
منابع مشابه
Automated Docking Screens: A Feasibility Study
Molecular docking is the most practical approach to leverage protein structure for ligand discovery, but the technique retains important liabilities that make it challenging to deploy on a large scale. We have therefore created an expert system, DOCK Blaster, to investigate the feasibility of full automation. The method requires a PDB code, sometimes with a ligand structure, and from that alone...
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Computer-based docking screens are now widely used to discover new ligands for targets of known structure; in the last two years alone, the discovery of ligands for more than 20 proteins has been reported. Recently, investigators have also turned to predicting new substrates for enzymes of unknown function, taking docking in a wholly new direction. Increasingly, the hit rates, the true-positive...
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ژورنال
عنوان ژورنال: Journal of Medicinal Chemistry
سال: 2009
ISSN: 0022-2623,1520-4804
DOI: 10.1021/jm9006966