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1. DrugCLIP DrugCLIP Public

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

   Python 229 38

2. ProFSA ProFSA Public

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

   Python 21

3. SIU SIU Public

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

   Python 17 1

4. sbdd_practical_evaluation sbdd_practical_evaluation Public

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

   Jupyter Notebook 10