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1. 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…

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2. covid_classification covid_classification Public

   (Classification) A very handy neural network model to train a model for covid active small molecule then makes prediction

   Jupyter Notebook

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 59 10

4. 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

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5. FEP-Minus FEP-Minus Public

   Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community…

   Jupyter Notebook 26 1

6. Schrodinger_Docking_and_MD Schrodinger_Docking_and_MD Public

   Need Schroddinger license, Starting from a SMILES string and a PDB ID, here is an automatic knime workflow for docking then follwed by molecular dynamic. Integrates induced fit docking with MD to g…

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