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.The EDock server is currently unavailable due to the maintenance. It will come back around the first week of July. We apologize for any inconvenience this has caused.
The output of the EDock server include (Example output):
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