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    • Kinase-focused fragment library
      Jupyter Notebook
      MIT License
      146452Updated Dec 20, 2024Dec 20, 2024
    • Hugo website for volkamerlab.org
      CSS
      116132Updated Dec 20, 2024Dec 20, 2024
    • CADD Seminar - Winter semester 2024/25
      Jupyter Notebook
      MIT License
      1000Updated Dec 18, 2024Dec 18, 2024
    • DL models to test added value of using generated complex data for affinity prediction
      Python
      MIT License
      4614Updated Dec 18, 2024Dec 18, 2024
    • 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
      GNU General Public License v3.0
      0400Updated Dec 17, 2024Dec 17, 2024
    • KinFragLib_PocketEnum
      Jupyter Notebook
      MIT License
      0220Updated Nov 30, 2024Nov 30, 2024
    • ratar

      Public
      Read-across the targetome
      Python
      MIT License
      1380Updated Sep 26, 2024Sep 26, 2024
    • TODO
      Jupyter Notebook
      MIT License
      0300Updated Sep 18, 2024Sep 18, 2024
    • ai_in_chemistry_workshop
      Jupyter Notebook
      MIT License
      137100Updated Sep 16, 2024Sep 16, 2024
    • Supplementary information for creating the figures in the review
      Jupyter Notebook
      MIT License
      1400Updated Aug 23, 2024Aug 23, 2024
    • TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
      Jupyter Notebook
      Creative Commons Attribution 4.0 International
      2087954911Updated Jul 11, 2024Jul 11, 2024
    • Protein kinase-ligand complex generation using template docking
      Jupyter Notebook
      MIT License
      0400Updated Jul 4, 2024Jul 4, 2024
    • Workflow for the CACHE5 submission of the Volkamer Lab
      Jupyter Notebook
      0000Updated Jun 21, 2024Jun 21, 2024
    • DockM8

      Public
      All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
      Jupyter Notebook
      GNU General Public License v3.0
      5000Updated Jun 21, 2024Jun 21, 2024
    • Subpocket-based fragmentation and recombination of kinase inhibitors
      Python
      MIT License
      0741Updated May 6, 2024May 6, 2024
    • opencadd

      Public
      A Python library for structural cheminformatics
      Python
      MIT License
      1893284Updated Feb 25, 2024Feb 25, 2024
    • maxsmi

      Public
      maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
      Jupyter Notebook
      MIT License
      43156Updated Feb 22, 2024Feb 22, 2024
    • kissim

      Public
      Subpocket-based fingerprint for kinase pocket comparison
      Python
      MIT License
      43281Updated Sep 24, 2023Sep 24, 2023
    • Jupyter Notebook
      MIT License
      1004Updated Jul 13, 2023Jul 13, 2023
    • plipify

      Public
      Jupyter Notebook
      MIT License
      71575Updated Jan 24, 2023Jan 24, 2023
    • Check the CI status of the Volkamer Lab's repositories
      MIT License
      0200Updated Dec 31, 2022Dec 31, 2022
    • Kinome-wide structural pocket similarity
      Jupyter Notebook
      MIT License
      31050Updated Dec 26, 2022Dec 26, 2022
    • CICAG workshop on KLIFS, OpenCADD-KLIFS, and KiSSim
      Jupyter Notebook
      2100Updated Nov 20, 2022Nov 20, 2022
    • Kinase Similarity Assessment Pipeline For Off-Target Prediction
      TeX
      Creative Commons Attribution 4.0 International
      0010Updated Jun 23, 2022Jun 23, 2022
    • toxsmi

      Public
      Toxicity prediction models
      Python
      MIT License
      15100Updated Feb 17, 2022Feb 17, 2022
    • Jupyter Notebook
      83320Updated Feb 14, 2022Feb 14, 2022
    • Benchmarking the OpenCADD superposition methods
      Jupyter Notebook
      MIT License
      0000Updated Jan 3, 2022Jan 3, 2022
    • Jupyter Notebook
      MIT License
      0300Updated Sep 24, 2021Sep 24, 2021
    • TeachOpenCADD talktorial on binding site detection
      Jupyter Notebook
      MIT License
      3430Updated Aug 10, 2021Aug 10, 2021
    • Deep learning in virtual screening, a review
      Jupyter Notebook
      3400Updated Apr 26, 2021Apr 26, 2021