EDock: blind protein–ligand docking by replica-exchange monte carlo simulation

摘要

Flowchart of EDock for rigid-body blind ligand docking. Input structures of protein and ligand molecules. In case a sequence is input, I-TASSER will be used to construct the structure model. Profile-based binding site prediction. Generation of the ligand-binding pocket. Creation of initial conformations by graph matching. Conformation sampling by REMC simulations. Docking model selection