DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance.

ABSTRACT: The design of drug molecules is a critical stage in the drug discovery process. The structure-based drug design has long played an important role in efficient development. Significant progress has been made in recent years in the generation of 3D molecules via deep generation models. However, while many existing models have succeeded in incorporating structural information on target proteins, they have not been able to address important interactions between protein and drug molecules, especially hydrogen bonds. In this study, we propose DiffInt as a novel structure-based approach that explicitly addresses interactions. The model naturally incorporates hydrogen bonds between protein and ligand molecules by treating them as pseudoparticles. The experimental results show that DiffInt reproduc

SUBMITTER: Sako M 

PROVIDER: S-EPMC11733934 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature