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Drug combination therapy has become an increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab experiments. Therefore, computational screening has become an important way to prioritize drug combinations. Graph neural network has recently shown remarkable performance in the prediction of compound-protein interactions, but it has not been applied to the screening of drug combinations.

DeepDDS: deep graph neural network with attention mechanism to predict synergistic drug combinations