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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 185 32

  2. QSPRpred QSPRpred Public

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

    Jupyter Notebook 96 22

  3. PCMol PCMol Public

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

    Jupyter Notebook 79 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. IMERGE-FEP IMERGE-FEP Public

    Forked from LindeSchoenmaker/IMERGE-FEP

    To enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.

    Jupyter Notebook 6

Repositories

Showing 10 of 40 repositories
  • PyTEA-O Public
    CDDLeiden/PyTEA-O's past year of commit activity
    Python 1 MIT 0 0 0 Updated Sep 14, 2026
  • QSPRpred Public

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

    CDDLeiden/QSPRpred's past year of commit activity
    Jupyter Notebook 96 MIT 22 2 3 Updated Sep 11, 2026
  • PcmRandomnets Public

    Codebase for the PCM + RandomNets paper

    CDDLeiden/PcmRandomnets's past year of commit activity
    Python 0 MIT 0 0 0 Updated Sep 10, 2026
  • cyst-to-target-and-back Public

    Repository with the scripts used for the paper From Phenotypic Screening to Target and Compound Prioritization for Autosomal Dominant Polycystic Kidney Disease

    CDDLeiden/cyst-to-target-and-back's past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Aug 26, 2026
  • 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 2 MIT 2 0 0 Updated Aug 4, 2026
  • GSGE-Benchmarking Public

    Benchmarking repository accompanying the CDDLeiden/GSGE package

    CDDLeiden/GSGE-Benchmarking's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 26, 2026
  • GSGE Public

    Group-Selfies Graph Embeddings for Peptide Representation

    CDDLeiden/GSGE's past year of commit activity
    Python 0 MIT 0 0 0 Updated May 22, 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 1 MIT 0 0 0 Updated Feb 26, 2026
  • combinaut Public
    CDDLeiden/combinaut's past year of commit activity
    Jupyter Notebook 1 0 1 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 185 MIT 32 3 1 Updated Feb 19, 2026
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