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1. labodock_binder 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 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 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 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 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 Pymol_Script Public

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

   Python 11 2