CoDNet: controlled diffusion network for structure-based drug design.

ABSTRACT:

Motivation

Structure-based drug design (SBDD) holds promising potential to design ligands with high-binding affinity and rationalize their interaction with targets. By utilizing geometric knowledge of the three-dimensional (3D) structures of target binding sites, SBDD enhances the efficacy and selectivity of therapeutic agents by optimizing binding interactions at the molecular level. Here, we present CoDNet, a novel approach that combines the conditioning capabilities of ControlNet with the potency of the diffusion model to create generative frameworks for molecular compound design. This proposed method pioneers the application of ControlNet in diffusion model-based drug development. Its ability to generate drug-like compounds from 3D conformations is prominent due to its capabili

SUBMITTER: Kazi Md F 

PROVIDER: S-EPMC11886848 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature