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@ligand-discovery Ligand Discovery

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    12 repositories

    • .github

      Public
      0•0•0•0•Updated Feb 27, 2025Feb 27, 2025

    • primary-paper-figures

      Public
      Code to produce the main figures of the paper
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Apr 29, 2024Apr 29, 2024

    • on-the-fly-modeling

      Public
      Getting AI/ML models on-the-fly based on primary Ligand Discovery screening data
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Apr 25, 2024Apr 25, 2024

    • fragment-predictor

      Public
      A small prediction app for fully functionalized fragments
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Apr 25, 2024Apr 25, 2024

    • landing-page

      Public
      This is a simple landing page for the ligand discovery resource
      Python
      •1•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • protein-set-enrichment-analysis

      Public
      Protein set enrichment app
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•2•0•0•Updated Apr 10, 2024Apr 10, 2024

    • mini-automl

      Public
      Build simple classifiers based on lightweight AutoML
      Python
      •
      GNU General Public License v3.0
      •2•2•0•0•Updated Apr 10, 2024Apr 10, 2024

    • fragment-embedding

      Public
      Create a fragment descriptor focused on the CRF fragment space
      Python
      •
      GNU Affero General Public License v3.0
      •2•3•0•0•Updated Apr 9, 2024Apr 9, 2024

    • mini-xai

      Public
      Explainable AI modeling with Shapley values and Mordred physicochemical parameters
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated Mar 19, 2024Mar 19, 2024

    • protein-profile-explorer

      Public
      Protein profile explorer, based on Ligand Discovery data
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Mar 19, 2024Mar 19, 2024

    • interactome-signatures

      Public
      Interactome signature modeling for the Ligand Discovery project
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Mar 19, 2024Mar 19, 2024

    • interactions

      Public
      explore screening data
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 13, 2024Mar 13, 2024