buildDG-GL Input

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local_libraryReferences

1 Duc D. Nguyen and Guo-Wei Wei, DG-GL: Differential geometry based geometric learning of molecular datasets, International Journal for Numerical Methods in Biomedical Engineering, 35 (3), e3179 (2019) Read

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Contact us : wei at math.msu.edu
Webmaster : ddnguyen at math.msu.edu

layersDG-GL's Flow Chart

flowchart

extensionUser guide

RI-Score is machine-learning based approach to predict a binding energy (in kcal/mol) of a complex

Your INPUT includes
  • Protein in PDB format
  • Ligand in SDF or MOL2 format
  • Notice that: your protein and ligand have already formed a complex

Your OUTPUT includes
  • Predicted binding energy in kcal/mol