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@volkamerlab

Volkamer Lab

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  1. teachopencadd teachopencadd Public

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

    Jupyter Notebook 785 208

  2. opencadd opencadd Public

    A Python library for structural cheminformatics

    Python 93 18

  3. KinFragLib KinFragLib Public

    Kinase-focused fragment library

    Jupyter Notebook 64 14

  4. kissim kissim Public

    Subpocket-based fingerprint for kinase pocket comparison

    Python 32 4

  5. maxsmi maxsmi Public

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

    Jupyter Notebook 31 4

Repositories

Showing 10 of 38 repositories
  • kinodata-3D-affinity-prediction Public

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

    volkamerlab/kinodata-3D-affinity-prediction’s past year of commit activity
    Python 6 MIT 4 1 4 Updated Nov 22, 2024
  • volkamerlab_org Public

    Hugo website for volkamerlab.org

    volkamerlab/volkamerlab_org’s past year of commit activity
    CSS 6 11 13 (1 issue needs help) 1 Updated Nov 22, 2024
  • KinFragLib_PocketEnum Public

    KinFragLib_PocketEnum

    volkamerlab/KinFragLib_PocketEnum’s past year of commit activity
    Jupyter Notebook 1 MIT 0 1 3 Updated Nov 20, 2024
  • CADDSeminar_2024 Public

    CADD Seminar - Winter semester 2024/25

    volkamerlab/CADDSeminar_2024’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Nov 13, 2024
  • KinFragLib Public

    Kinase-focused fragment library

    volkamerlab/KinFragLib’s past year of commit activity
    Jupyter Notebook 64 MIT 14 5 1 Updated Nov 13, 2024
  • ratar Public

    Read-across the targetome

    volkamerlab/ratar’s past year of commit activity
    Python 3 MIT 1 8 0 Updated Sep 26, 2024
  • 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.

    volkamerlab/MolDockLab’s past year of commit activity
    Jupyter Notebook 4 GPL-3.0 0 0 0 Updated Sep 23, 2024
  • MIMB_cellpainting_tutorial Public

    TODO

    volkamerlab/MIMB_cellpainting_tutorial’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Sep 18, 2024
  • ai_in_chemistry_workshop Public

    ai_in_chemistry_workshop

    volkamerlab/ai_in_chemistry_workshop’s past year of commit activity
    Jupyter Notebook 71 MIT 12 0 0 Updated Sep 16, 2024
  • Transformers4MPP_review Public

    Supplementary information for creating the figures in the review

    volkamerlab/Transformers4MPP_review’s past year of commit activity
    Jupyter Notebook 4 MIT 1 0 0 Updated Aug 23, 2024
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