DrugRep: an automatic virtual screening server for drug repurposing

Jian-hong Gan1, Ji-xiang Liu1,2, Yang Liu1, Shu-wen Chen1,3, Wen-tao Dai2,4, Zhi-Xiong Xiao1, Yang Cao1,5
1 Center of Growth, Metabolism and Aging, Key Laboratory of Bio-Resource and Eco-Environment of Ministry of Education, College of Life Sciences, Sichuan University, Chengdu 610065, China
2 Shanghai Engineering Research Center of Pharmaceutical Translation, Shanghai 201203, China
3 State Key Laboratory of Biotherapy and Cancer Center, Sichuan University, Chengdu 610065, China
4 NHC Key Lab of Reproduction Regulation (Shanghai Institute for Biomedical and Pharmaceutical Technologies), Fudan University, Shanghai 200032, China
5 Animal Disease Prevention and Food Safety Key Laboratory of Sichuan Province, Microbiology and Metabolic Engineering Key Laboratory of Sichuan Province, Chengdu 610065, China
Correspondence to: Yang Cao:,
DOI: 10.1038/s41401-022-00996-2
Received: 2 June 2022
Accepted: 2 September 2022
Advance online: 10 October 2022


Computationally identifying new targets for existing drugs has drawn much attention in drug repurposing due to its advantages over de novo drugs, including low risk, low costs, and rapid pace. To facilitate the drug repurposing computation, we constructed an automated and parameter-free virtual screening server, namely DrugRep, which performed molecular 3D structure construction, binding pocket prediction, docking, similarity comparison and binding affinity screening in a fully automatic manner. DrugRep repurposed drugs not only by receptor-based screening but also by ligand-based screening. The former automatically detected possible binding pockets of the receptor with our cavity detection approach, and then performed batch docking over drugs with a widespread docking program, AutoDock Vina. The latter explored drugs using seven well-established similarity measuring tools, including our recently developed ligand-similarity-based methods LigMate and FitDock. DrugRep utilized easy-to-use graphic interfaces for the user operation, and offered interactive predictions with state-of-the-art accuracy. We expect that this freely available online drug repurposing tool could be beneficial to the drug discovery community. The web site is
Keywords: computer-aided drug discovery; drug repurposing; molecular docking simulation; virtual screening

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