DTIAM: a unified framework for predicting drug-target interactions, binding affinities and drug mechanisms

Accurate and robust prediction of drug-target interactions (DTIs) plays a vital role in drug discovery but remains challenging due to limited labeled data, cold start problems, and insufficient understanding of mechanisms of action (MoA). Distinguishing activation and inhibition mechanisms is particularly critical in clinical applications. Here, we propose DTIAM, a unified framework for predicting interactions, binding affinities, and activation/inhibition mechanisms between drugs and targets. DTIAM learns drug and target representations from large amounts of label-free data through self-supervised pre-training, which accurately extracts their substructure and contextual information, and thus benefits the…

• NN
  National Natural Science Foundation of China

  Award: 62225209