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@CDDLeiden

Computational Drug Discovery Leiden

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  1. DrugEx DrugEx Public

    De Novo Drug Design with RNNs and Transformers

    Jupyter Notebook 175 27

  2. QSPRpred QSPRpred Public

    A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

    Jupyter Notebook 86 17

  3. PCMol PCMol Public

    Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

    Jupyter Notebook 75 8

  4. Papyrus-scripts Papyrus-scripts Public

    Forked from OlivierBeq/Papyrus-scripts

    Jupyter Notebook 22 2

  5. PyVADesign PyVADesign Public

    Jupyter Notebook 7 1

  6. kinase-modelling kinase-modelling Public

    Forked from sohviluukkonen/kinase-modelling

    Jupyter Notebook 5

Repositories

Showing 10 of 36 repositories
  • Capricho Public Forked from David-Araripe/Capricho

    A Python package to flexibly aggregate ChEMBL data into ML-ready datasets using configurable quality filters

    CDDLeiden/Capricho’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Mar 17, 2026
  • ema-ai-paper Public

    Code accompanying the manuscript "Artificial Intelligence for Regulatory Evidence: A Systematic Document Analysis of European Medicines Agency Regulatory Advice and Public Reports"

    CDDLeiden/ema-ai-paper’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Feb 26, 2026
  • combinaut Public
    CDDLeiden/combinaut’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Feb 20, 2026
  • DrugEx Public

    De Novo Drug Design with RNNs and Transformers

    CDDLeiden/DrugEx’s past year of commit activity
    Jupyter Notebook 175 MIT 27 3 3 Updated Feb 19, 2026
  • uqdd Public

    Hybrid Uncertainty Quantification for Bioactivity Assessment

    CDDLeiden/uqdd’s past year of commit activity
    Python 3 MIT 0 0 0 Updated Jan 22, 2026
  • PyTEA-O Public
    CDDLeiden/PyTEA-O’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Dec 8, 2025
  • ULLA-Leiden Public
    CDDLeiden/ULLA-Leiden’s past year of commit activity
    Jupyter Notebook 2 2 0 0 Updated Nov 14, 2025
  • teachopencadd Public Forked from jesperswillem/teachopencadd

    TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

    CDDLeiden/teachopencadd’s past year of commit activity
    Jupyter Notebook 0 CC-BY-4.0 225 0 0 Updated Nov 5, 2025
  • QSPRpred Public

    A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

    CDDLeiden/QSPRpred’s past year of commit activity
    Jupyter Notebook 86 MIT 17 2 2 Updated Oct 23, 2025
  • CBR_teaching Public Forked from jesperswillem/CBR_teaching
    CDDLeiden/CBR_teaching’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Sep 29, 2025
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