---
license: cc-by-4.0
tags:
- ai4science
- aidd
- virtual_screening
pretty_name: GenomeScreen
---


[![image/png](https://cdn-uploads.huggingface.co/production/uploads/635247ab507b679c3c5b7801/kTQ67Q-a6Whi6XzMvqHvC.png)](https://drug-the-whole-genome.yanyanlan.com/)

# GenomeScreen  
The first comprehensive genome-wide virtual screening dataset for human proteins.

## Dataset Details  

### Dataset Description  
**GenomeScreen** represents the largest and most comprehensive virtual screening dataset ever created, containing over **2 million potential drug hits** targeting **>20,000 binding pockets** across **~10,000 human proteins** predicted by AlphaFold2. This dataset was generated through an unprecedented **10 trillion protein-ligand scoring operations**, covering nearly half of the human genome.


- **Curated by:** Yinjun Jia, Bowen Gao, Jiaxin Tan, Jiqing Zheng, Xin Hong, et al. (Tsinghua University)
- **Hosted at:** [Drug-The-Whole-Genome Portal](https://drug-the-whole-genome.yanyanlan.com)
- **Language(s):** Structured scientific data (PDB, SMILES, docking grids)
- **License:** CC-BY 4.0

### Dataset Sources  
- **Repository:** [GitHub - THU-ATOM/Drug-The-Whole-Genome](https://github.com/THU-ATOM/Drug-The-Whole-Genome)
- **Paper:** Jia et al., *Deep contrastive learning enables genome-wide virtual screening* ([bioRxiv 2024.09.02.610777](https://www.biorxiv.org/content/10.1101/2024.09.02.610777))
- **Data Portal:** [Genome Screening Results](https://drug-the-whole-genome.yanyanlan.com)

---

## Dataset Structure  

### Files and Formats  
```
|- folder of target_domain_pocket
    |- target_domain_pocket_template/conformer.pdbgz  # Refined protein structure based on aligned template or gen-packed conformer
    |- xxx_grid.in  # Grid center coordinates for docking (specific to the pocket)
    |- leader.csv  # Representative molecules selected from clusters of top 10K ranked by DrugCLIP
```


### Statistics  
| Metric                     | Value               |
|----------------------------|---------------------|
| Proteins Screened          | ~10,000            |
| Binding Pockets            | >20,000            |
| Molecules Screened         | >500 million       |
| Potential Hits Identified  | >2 million         |

---

## Citation  

**BibTeX:**  
```bibtex
@article{Jia2024GenomeScreen,
  title={Deep contrastive learning enables genome-wide virtual screening},
  author={Jia, Yinjun and Gao, Bowen and Tan, Jiaxin and Zheng, Jiqing and Hong, Xin and Zhu, Wenyu and Tan, Haichuan and Xiao, Yuan and Tan, Liping and Cai, Hongyi and Huang, Yanwen and Deng, Zhiheng and Jin, Yue and Yuan, Yafei and Tian, Jiekang and He, Wei and Ma, Weiying and Zhang, Yaqin and Yan, Chuangye and Liu, Lei and Zhang, Wei and Lan, Yanyan},
  journal={bioRxiv},
  year={2024},
  doi={10.1101/2024.09.02.610777},
  url={https://www.biorxiv.org/content/10.1101/2024.09.02.610777}
}
```

## Contact

For dataset access and inquiries:

- **Data Portal:** https://drug-the-whole-genome.yanyanlan.com
- **Correspondence:** lanyanyan@air.tsinghua.edu.cn
- **Technical Support:** github.com/THU-ATOM/Drug-The-Whole-Genome/issues