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Molecular Design lab

Molecular Design lab

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  1. OpenMMDL OpenMMDL Public

    Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

    Python 156 19

  2. pyrod pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    Python 55 8

  3. dynophores dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    Promela 38 8

  4. mdpath mdpath Public

    MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.

    Python 26 8

  5. europin-website europin-website Public

    CSS 3

  6. polaris_antiviral_challenge polaris_antiviral_challenge Public

    Data for the Polaris Antiviral Drug Discovery 2025 Challenge

    Jupyter Notebook

Repositories

Showing 7 of 7 repositories
  • OpenMMDL Public

    Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

    wolberlab/OpenMMDL’s past year of commit activity
    Python 156 MIT 19 21 3 Updated Jan 21, 2026
  • AI_teaching Public Forked from sijie-liu97/AI_teaching

    Teaching material for an 8th-semester pharmacy course at the FU Berlin on ligand based ML in computer aided drug design, with practical examples for preparing molecular data, training simple models, and interpreting their performance.

    wolberlab/AI_teaching’s past year of commit activity
    Jupyter Notebook 0 2 0 0 Updated Dec 4, 2025
  • mdpath Public

    MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.

    wolberlab/mdpath’s past year of commit activity
    Python 26 MIT 8 1 (1 issue needs help) 0 Updated Nov 11, 2025
  • polaris_antiviral_challenge Public

    Data for the Polaris Antiviral Drug Discovery 2025 Challenge

    wolberlab/polaris_antiviral_challenge’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Nov 6, 2025
  • pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    wolberlab/pyrod’s past year of commit activity
    Python 55 GPL-2.0 8 6 1 Updated Oct 31, 2025
  • dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    wolberlab/dynophores’s past year of commit activity
    Promela 38 MIT 8 11 1 Updated Apr 26, 2024
  • europin-website Public
    wolberlab/europin-website’s past year of commit activity
    CSS 3 GPL-3.0 0 0 0 Updated Sep 14, 2023

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