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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 137 19

  2. QSPRpred QSPRpred Public

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

    Jupyter Notebook 63 9

  3. PCMol PCMol Public

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

    Jupyter Notebook 63 7

  4. Papyrus-scripts Papyrus-scripts Public

    Forked from OlivierBeq/Papyrus-scripts

    Jupyter Notebook 18 2

  5. kinase-modelling kinase-modelling Public

    Forked from sohviluukkonen/kinase-modelling

    Jupyter Notebook 4

  6. PK-in-generative-drug-design PK-in-generative-drug-design Public

    Jupyter Notebook 3

Repositories

Showing 10 of 26 repositories
  • PCMol Public

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

    Jupyter Notebook 63 MIT 7 1 0 Updated Mar 27, 2025
  • PK-in-generative-drug-design Public
    Jupyter Notebook 3 0 0 0 Updated Mar 25, 2025
  • QSPRpred Public

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

    Jupyter Notebook 63 MIT 9 2 0 Updated Mar 18, 2025
  • AssayCTX Public Forked from LindeSchoenmaker/AssayCTX
    Python 0 MIT 1 0 0 Updated Feb 26, 2025
  • DrugEx Public

    De Novo Drug Design with RNNs and Transformers

    Jupyter Notebook 137 MIT 19 1 0 Updated Dec 2, 2024
  • mol_weld Public Forked from LindeSchoenmaker/mol_weld

    RDKit implementation to weld molecules with different R-groups

    Python 0 1 0 0 Updated Oct 29, 2024
  • 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 2 1 0 0 Updated Oct 22, 2024
  • qsp-bench Public

    Example repository for benchmarking of QSAR models with QSPRpred.

    Jupyter Notebook 0 0 0 0 Updated Sep 3, 2024
  • chembl_variants Public
    Jupyter Notebook 1 MIT 0 0 0 Updated Jul 31, 2024
  • BOO-2024 Public Forked from CDDLeiden/BOO-2023

    A collection of introductory materials for BOO students of 2024

    0 1 0 0 Updated Jun 10, 2024
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