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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 4 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 2 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 50 10

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 10 5

5. Mordred_molecular_descriptors Mordred_molecular_descriptors Public

   To generate molecular descriptors that can be used in downstream machine learning.

   Jupyter Notebook 1

6. anything-llm anything-llm Public

   Forked from Mintplex-Labs/anything-llm

   The all-in-one Desktop & Docker AI application with built-in RAG, AI agents, and more.

   JavaScript