Simply provide the ligand (in smile format) and target protein, docking is as easy as “one click” as demonstrated in the movie. Typical ligand preparation and target grid definition, hydration and other parameters setting steps are no longer needed, because the traditional force field based energy equations based method was abandoned in our approach. Instead, a dynamic deep neural network framework performs the docking task with unprecedented accuracy and speed. All movies were shown in real time ! Average running time for drug docking case using “dock all” mode scanning for all potential binding pockets of target protein on a standard laptop is within 1 minute.
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