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Concomitant administration of drugs can cause drug-drug interactions (DDIs). Some drug combinations are beneficial, but other ones may cause negative effects which are previously unrecorded. Previous works on DDI prediction usually rely on hand-engineered domain knowledge, which is laborious to obtain. In this work, we propose a novel model, Molecu...
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Context 1
... substructures are defined based on the assignment. An example is shown in Figure 2, where atoms with the same number belong to the same substructure. After that, we randomly drop a substructure from the molecule. ...
Context 2
... to our model's prediction, these two drugs have a probability of 0.99 to interact under the DDI type decreased metabolism. The atom mapping (í µí± = 10) of Enoxacin and Theophylline is shown in Figure 2. The numbers close to the atoms are the indices of the learnable queries (patterns). ...
