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    19 repositories

    • PairMap

      Public
      PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations
      Python
      •
      MIT License
      •0•10•0•0•Updated Feb 16, 2025Feb 16, 2025

    • Wang-FEP-dataset

      Public
      Wang et al. JACS 2015. FEP dataset
      0•2•0•0•Updated Jan 29, 2025Jan 29, 2025

    • SpatialPPIv2

      Public
      Python
      •
      Apache License 2.0
      •2•7•1•1•Updated Dec 25, 2024Dec 25, 2024

    • npgpt

      Public
      Python
      •
      MIT License
      •1•6•0•0•Updated Oct 31, 2024Oct 31, 2024

    • helixfold3-benchmark-fep

      Public
      1•1•0•0•Updated Oct 27, 2024Oct 27, 2024

    • FastLomap

      Public
      Alchemical mutation scoring map
      Python
      •
      MIT License
      •11•9•0•1•Updated May 19, 2024May 19, 2024

    • MMGX

      Public
      MMGX: Multiple Molecular Graph eXplainable Discovery
      Jupyter Notebook
      •4•16•0•0•Updated Apr 9, 2024Apr 9, 2024

    • SpatialPPI

      Public
      Python
      •
      Apache License 2.0
      •4•9•2•0•Updated Mar 16, 2024Mar 16, 2024

    • ColabFold-cycpep-dock

      Public
      Making Protein folding accessible to all!
      Jupyter Notebook
      •
      MIT License
      •519•21•2•0•Updated Jan 11, 2024Jan 11, 2024

    • QEPPI

      Public
      Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
      Python
      •
      MIT License
      •7•18•1•0•Updated Nov 28, 2023Nov 28, 2023

    • ColabDesign

      Public
      Making Protein Design accessible to all via Google Colab!
      Python
      •156•0•0•0•Updated Oct 23, 2023Oct 23, 2023

    • alphafold

      Public
      Open source code for AlphaFold.
      Python
      •
      Apache License 2.0
      •2.3k•0•0•0•Updated Oct 22, 2023Oct 22, 2023

    • MEGADOCK-on-Colab

      Public
      MEGADOCK on Google Colaboratory
      Jupyter Notebook
      •7•14•1•0•Updated Oct 2, 2023Oct 2, 2023

    • ColabDesign-cyclic-binder

      Public
      Python
      •3•31•0•0•Updated Aug 28, 2023Aug 28, 2023

    • Solubility_AfDesign

      Public
      Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol
      Python
      •7•31•1•0•Updated Aug 10, 2023Aug 10, 2023

    • iPPI-REINVENT

      Public
      PPI-inhibitor candidate library generation with REINVENT and QEPPI
      Apache License 2.0
      •1•0•0•0•Updated Jul 26, 2023Jul 26, 2023

    • af_backprop

      Public
      Python
      •16•0•0•0•Updated Jun 16, 2023Jun 16, 2023

    • Merck-FEP-dataset

      Public
      0•0•0•0•Updated Apr 25, 2023Apr 25, 2023

    • DGraphDTA

      Public
      a novel DTA predition method using graph neural network
      Python
      •40•0•0•0•Updated Dec 22, 2020Dec 22, 2020