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quantaosun/README.md

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  1. labodock_binder Public

    Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

    Jupyter Notebook 5 3

  2. Dock-MD-BPMD Public

    Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

    Jupyter Notebook 3 1

  3. Dock-MD-FEP Public

    Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

    Jupyter Notebook 51 11

  4. Zinc-Million Public

    Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

    Jupyter Notebook 11 5

  5. QSAR-COVID-19-App Public

    (Regression)Interactive web App to predict anti-COVID19 3C-like protease bioactivity for given SMILES

    Python 1 2

  6. Pymol_Script Public

    A python script for PyMol to make protein-ligand interaction images.

    Python 11 2