https://github.com/lucidrains/neural-plexer-pytorch

Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
https://github.com/lucidrains/neural-plexer-pytorch

artificial-intelligence deep-learning denoising-diffusion drug-design protein-ligand-interactions

Last synced: 5 months ago
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Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch

• Host: GitHub
• URL: https://github.com/lucidrains/neural-plexer-pytorch
• Owner: lucidrains
• License: mit
• Created: 2023-04-04T17:05:22.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2023-11-20T16:24:54.000Z (almost 2 years ago)
• Last Synced: 2025-02-25T07:44:59.032Z (7 months ago)
• Topics: artificial-intelligence, deep-learning, denoising-diffusion, drug-design, protein-ligand-interactions
• Language: Python
• Homepage:
• Size: 3.91 KB
• Stars: 50
• Watchers: 8
• Forks: 3
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
## NeuralPlexer - Pytorch (wip)

Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch

## Citations

```bibtex

@article{Qiao2022DynamicBackbonePS,

    title   = {Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models},

    author  = {Zhuoran Qiao and Weili Nie and Arash Vahdat and Thomas F. Miller and Anima Anandkumar},

    journal = {ArXiv},

    year    = {2022},

    volume  = {abs/2209.15171}

}

```