EDock base on replica-exchange Monte Carlo simulations aims to high-quality blind docking built on low resolution protein structure prediction. Starting from a query protein sequence, I-TASSER is first used to predict 3D model of the target protein, where the ligand binding site can be predicted by COACH The initial ligand poses are generated by a modified graph matching on the predicted binding pockets. Replica-exange Monte Carlo (REMC) simulations are performed for ligand conformation sampling under the guidance of a physical force field coupled with binding site constraints, where the ligand docking model is finally selected by a composite knowledge-based score function.
From May 27 to Jul. 30, 2020 (CASP14 season), the EDock server will be closed to external users. Please use the standalone version during this period. We apologize for any inconvenience this may cause.
The output of the EDock server include (Example output):
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