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  1. DrugCLIP DrugCLIP Public

    [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening

    Python 77 6

  2. ProFSA ProFSA Public

    [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment

    Python 12

  3. SIU SIU Public

    SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction

    Python 4 1

  4. sbdd_practical_evaluation sbdd_practical_evaluation Public

    From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics

    Jupyter Notebook 4