DrugRep is a computer-aided drug discovery online tool for virtual screening of drugs, particularly for drug repurposing.
We integrated our recent developed screening approaches with a group of popular methods to create DrugRep. It performs the receptor-based or ligand-based screening over drug libraries for a given receptor or ligand. The screening results are ranked according to the docking scores or similarity scores, and exhibited as tables of the drug information, together with interactive 3D viewers for further analysis.
Receptor-based Screen, for a given drug targets (receptor), can automatically identify possible binding pockets using our curvature-based cavity detection approach (CurPocket). Users can select one of the binding pockets and submit a docking based virtual screening using AutoDock Vina. The top ranking compounds will be displayed in the results with the interactive 3D conformation.
Ligand-based Screen offers ligand-similarity-based virtual screening methods. For a given active ligand, it can search for compounds with different types of similarity, including LigMate, FitDock-align, Morgan Fingerprint, LSalign, FP2 and FP4. The top ranking compounds will be displayed in the results.
Gan, Jh., Liu, Jx., Liu, Y. et al. DrugRep: an automatic virtual screening server for drug repurposing. Acta Pharmacol Sin (2022). https://doi.org/10.1038/s41401-022-00996-2.
