Protein-ligand interaction

3D Molecular Generative Framework for Interaction-guided Drug Design

Deep generative modeling has a strong potential to accelerate drug design. However, existing generative models often face challenges in generalization due to limited data, leading to less innovative designs with often unfavorable interactions for …

Toward Generalizable Structure-based Deep Learning Models for Protein–ligand Interaction Prediction: Challenges and Strategies

Accurate and rapid prediction of protein–ligand interactions (PLIs) is the fundamental challenge of drug discovery. Deep learning methods have been harnessed for this purpose, yet the insufficient generalizability of PLI prediction prevents their …