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@ligand-discovery

Ligand Discovery

Research Project at CeMM
README.md

Welcome to Ligand Discovery 🎯

Welcome to the Ligand Discovery Project's main codebase. This project is led by Georg Winter's lab at CeMM in Vienna.

Below, you will find links to the repositories associated with the various components of the project:

Data Analysis & Paper Figures

Model Training

  • fragment-embedding: Train and predict fully-functionalized fragment descriptors. DOI
  • mini-automl: Train small machine learning models using TabPFN. Includes scripts for promiscuity models and interactome signature models. DOI
  • mini-xai: Notebook for the Shapley value analysis. DOI

Streamlit Apps

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  1. fragment-embedding fragment-embedding Public

    Create a fragment descriptor focused on the CRF fragment space

    Python 2 2

  2. mini-automl mini-automl Public

    Build simple classifiers based on lightweight AutoML

    Python 2 2

  3. fragment-predictor fragment-predictor Public

    A small prediction app for fully functionalized fragments

    Python 1 1

  4. protein-set-enrichment-analysis protein-set-enrichment-analysis Public

    Protein set enrichment app

    Jupyter Notebook 2 2

  5. mini-xai mini-xai Public

    Explainable AI modeling with Shapley values and Mordred physicochemical parameters

    Jupyter Notebook 1 2

Repositories

Showing 10 of 12 repositories
  • primary-paper-figures Public

    Code to produce the main figures of the paper

    ligand-discovery/primary-paper-figures’s past year of commit activity
    Jupyter Notebook 2 GPL-3.0 1 0 0 Updated Apr 29, 2024
  • on-the-fly-modeling Public

    Getting AI/ML models on-the-fly based on primary Ligand Discovery screening data

    ligand-discovery/on-the-fly-modeling’s past year of commit activity
    Jupyter Notebook 1 GPL-3.0 1 0 0 Updated Apr 25, 2024
  • fragment-predictor Public

    A small prediction app for fully functionalized fragments

    ligand-discovery/fragment-predictor’s past year of commit activity
    Python 1 GPL-3.0 1 0 0 Updated Apr 25, 2024
  • landing-page Public

    This is a simple landing page for the ligand discovery resource

    ligand-discovery/landing-page’s past year of commit activity
    Python 0 1 0 0 Updated Apr 25, 2024
  • protein-set-enrichment-analysis Public

    Protein set enrichment app

    ligand-discovery/protein-set-enrichment-analysis’s past year of commit activity
    Jupyter Notebook 2 GPL-3.0 2 0 0 Updated Apr 10, 2024
  • mini-automl Public

    Build simple classifiers based on lightweight AutoML

    ligand-discovery/mini-automl’s past year of commit activity
    Python 2 GPL-3.0 2 0 0 Updated Apr 10, 2024
  • fragment-embedding Public

    Create a fragment descriptor focused on the CRF fragment space

    ligand-discovery/fragment-embedding’s past year of commit activity
    Python 2 AGPL-3.0 2 0 0 Updated Apr 9, 2024
  • .github Public
    ligand-discovery/.github’s past year of commit activity
    0 0 0 0 Updated Mar 19, 2024
  • mini-xai Public

    Explainable AI modeling with Shapley values and Mordred physicochemical parameters

    ligand-discovery/mini-xai’s past year of commit activity
    Jupyter Notebook 1 GPL-3.0 2 0 0 Updated Mar 19, 2024
  • protein-profile-explorer Public

    Protein profile explorer, based on Ligand Discovery data

    ligand-discovery/protein-profile-explorer’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 1 0 0 Updated Mar 19, 2024
View all repositories

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