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
Language(s): Structured scientific data (PDB, SMILES, docking grids)
License: CC-BY 4.0

Dataset Sources

Repository: GitHub - THU-ATOM/Drug-The-Whole-Genome
Paper: Jia et al., Deep contrastive learning enables genome-wide virtual screening (bioRxiv 2024.09.02.610777)
Data Portal: Genome Screening Results

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:

@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: [email protected]
Technical Support: github.com/THU-ATOM/Drug-The-Whole-Genome/issues