Deep learning

Optimizing molecules to improve their properties is a fundamental challenge in drug design. For a fine-tuning of molecular properties without losing bio-activity validated in advance, the concept of bioisosterism has emerged. Many in silico methods …

Recently, deep neural network (DNN)-based drug–target interaction (DTI) models were highlighted for their high accuracy with affordable computational costs. Yet, the models' insufficient generalization remains a challenging problem in the practice of …