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1. Chemistry-Electronic-Lab-Book Chemistry-Electronic-Lab-Book Public

   This a deployment example of Chemotion for Organic Chemists

2. labodock_binder labodock_binder Public

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

   Jupyter Notebook 4 3

3. 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

4. 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 50 10

5. 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

6. pl3_gmx_mmpbsa pl3_gmx_mmpbsa Public

   Open-Sourced. MMPBSA calculation and binding pocket residue-based energy decomposition after pl3 docking, with gmx_mmpbsa.

   Jupyter Notebook