Fig. 1
From: EDock: blind protein–ligand docking by replica-exchange monte carlo simulation
Flowchart of EDock for rigid-body blind ligand docking. a Input structures of protein and ligand molecules. In case a sequence is input, I-TASSER will be used to construct the structure model. b Profile-based binding site prediction. c Generation of the ligand-binding pocket. d Creation of initial conformations by graph matching. e Conformation sampling by REMC simulations. f Docking model selection