NucleusDiff

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design

¹Caltech
²UC Berkeley
³Alibaba DAMO Academy
⁴Max Planck Institute for Intelligent Systems
⁵University of Toronto
⁶University of Ottawa

^♠Equal contribution
^♦Equal advising

NucleusDiff Pipeline

Atom Collision in Structure-Based Drug Design

Inference

5. Concurrent Visualization of Ligand-Specific and Joint Ligand-Manifold Inference Processes in NucleusDiff: Comparative Analysis of the Evolution from Random Noise to Final Structures across Proteins 2NGS and 4U5S.

Citation

@misc{liu2024manifoldconstrainednucleusleveldenoisingdiffusion,
      title={Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design}, 
      author={Shengchao Liu and Divin Yan and Weitao Du and Weiyang Liu and Zhuoxinran Li and Hongyu Guo and Christian Borgs and Jennifer Chayes and Anima Anandkumar},
      year={2024},
      eprint={2409.10584},
      archivePrefix={arXiv},
      primaryClass={q-bio.QM},
      url={https://arxiv.org/abs/2409.10584}, 
}

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design

Paper

Code

NucleusDiff Pipeline

Atom Collision in Structure-Based Drug Design

Inference

5. Concurrent Visualization of Ligand-Specific and Joint Ligand-Manifold Inference Processes in NucleusDiff: Comparative Analysis of the Evolution from Random Noise to Final Structures across Proteins 2NGS and 4U5S.

Citation