Drug discovery and mechanism prediction with explainable graph neural networks

Apprehension of drug action mechanism is paramount for drug response prediction and precision medicine. The unprecedented development of machine learning and deep learning algorithms has expedited the drug response prediction research. However, existing methods mainly focus on forward encoding of drugs, which is to obtain an accurate prediction of the response levels, but omitted to decipher the reaction mechanism between drug molecules and genes. We propose the eXplainable Graph-based …