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@volkamerlab

Volkamer Lab

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  1. teachopencadd Public

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

    Jupyter Notebook 835 214

  2. opencadd Public

    A Python library for structural cheminformatics

    Python 95 18

  3. KinFragLib Public

    Kinase-focused fragment library

    Jupyter Notebook 64 14

  4. kissim Public

    Subpocket-based fingerprint for kinase pocket comparison

    Python 32 4

  5. maxsmi Public

    maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.

    Jupyter Notebook 32 4

Repositories

Showing 10 of 39 repositories
  • kinodata-3D-affinity-prediction Public

    DL models to test added value of using generated complex data for affinity prediction

    Python 6 MIT 5 1 4 Updated Mar 17, 2025
  • volkamerlab_org Public

    Hugo website for volkamerlab.org

    CSS 6 11 15 (1 issue needs help) 0 Updated Mar 17, 2025
  • opencadd Public

    A Python library for structural cheminformatics

    Python 95 MIT 18 29 3 Updated Mar 14, 2025
  • teachopencadd Public

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

    Jupyter Notebook 835 CC-BY-4.0 214 48 (2 issues need help) 11 Updated Mar 12, 2025
  • KinFragLib_PocketEnum Public

    KinFragLib_PocketEnum

    Jupyter Notebook 2 MIT 0 2 0 Updated Mar 11, 2025
  • MolDockLab Public

    MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.

    Jupyter Notebook 4 GPL-3.0 0 0 0 Updated Feb 10, 2025
  • KinFragLib Public

    Kinase-focused fragment library

    Jupyter Notebook 64 MIT 14 5 1 Updated Feb 4, 2025
  • CADDSeminar_2024 Public

    CADD Seminar - Winter semester 2024/25

    Jupyter Notebook 0 MIT 2 0 0 Updated Jan 24, 2025
  • EDSAI_CADD_intro Public

    Example notebooks for EDSAI course

    Jupyter Notebook 2 MIT 0 0 0 Updated Jan 23, 2025
  • ratar Public

    Read-across the targetome

    Python 3 MIT 0 8 0 Updated Sep 26, 2024
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