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@wolberlab

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. 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

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