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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 183 30

  2. QSPRpred QSPRpred Public

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

    Jupyter Notebook 92 22

  3. PCMol PCMol Public

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

    Jupyter Notebook 77 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

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