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1. boltzina boltzina Public

   Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2

   Python 95 9

2. QEPPI QEPPI Public

   Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions

   Python 20 8

3. PairMap PairMap Public

   PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations

   Python 17

4. SpatialPPIv2 SpatialPPIv2 Public

   SpatialPPIv2: Enhancing protein–protein interaction prediction through graph neural networks with protein language models.

   Python 28 3

5. MMGX MMGX Public

   MMGX: Multiple Molecular Graph eXplainable Discovery

   Jupyter Notebook 22 5

6. npgpt npgpt Public

   NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models

   Jupyter Notebook 14 2