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1. chemotion_ELNchemotion_ELNPublic

   Forked fromComPlat/chemotion_ELN

   Electronic Lab Notebook

   JavaScript

2. labodock_binderlabodock_binderPublic

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

   Jupyter Notebook 4 3

3. Dock-MD-BPMDDock-MD-BPMDPublic

   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-FEPDock-MD-FEPPublic

   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

5. Zinc-MillionZinc-MillionPublic

   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. QSAR-COVID-19-AppQSAR-COVID-19-AppPublic

   (Regression)Interactive web App to predict anti-COVID19 3C-like protease bioactivity for given SMILES

   Python 1 2