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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 167 22

  2. pyrod pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    Python 58 8

  3. dynophores dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    Promela 41 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 29 8

  5. europin-website europin-website Public

    CSS 3

  6. AI_teaching 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…

    Jupyter Notebook 1 1

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 167 MIT 22 25 4 Updated Apr 14, 2026
  • 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 29 MIT 8 2 (1 issue needs help) 0 Updated Mar 25, 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 1 2 0 0 Updated Dec 4, 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 58 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 41 MIT 8 11 1 Updated Apr 26, 2024
  • 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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