Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
Shengchao Liu
1,2 ♠
Divin Yan
1 ♠
Weitao Du
5
Weiyang Liu
4
Hongyu Guo
3
Christian Borgs
2♦
Jennifer Chayes
2♦
Anima Anandkumar
1♦
1
Caltech
2
UC Berkeley
3
National Research Council Canada
4
Max Planck Institute for Intelligent Systems
4
DAMO Academy
♠
Equal contribution
♦
Equal advising
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.
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Citation
@article{liu2024nucleusdiff, title={Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design}, author={Shengchao Liu, Divin Yan, Weitao Du, Weiyang Liu, Hongyu Guo, Christian Borgs, Jennifer Chayes, Anima Anandkumar}, journal={arXiv preprint }, year={2024} }