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Docking-based inverse virtual screening (IVS) has attracted much attention in the drug discovery field, due to its applications in target identification, drug repositioning, and side effects/toxicity prediction. First, molecular docking methods and protein target database were introduced in details. Then, currently available web servers were briefly reviewed. A number of applications in the field of drug design were also presented. Finally, challenges of the methods were discussed. © 2019, Editorial Department of Journal of Beijing University of Technology. All right reserved.
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