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1. 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 59 11

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. 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

4. NAMD-FEP NAMD-FEP Public

   Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is probably one of the fastest FEP simulation with FREE GPU hardwar…

   Jupyter Notebook 26 9

5. practical_cheminformatics_tutorials practical_cheminformatics_tutorials Public

   Forked from PatWalters/practical_cheminformatics_tutorials

   Practical Cheminformatics Tutorials

   Jupyter Notebook

6. rd_filters rd_filters Public

   Forked from PatWalters/rd_filters

   A script to run structural alerts using the RDKit and ChEMBL

   Python