RI-Score: Protein-Ligand Binding Energy Prediction

RI-Score Input

Protein file

(in pdb format)

Select file Change

Ligand file

(in sdf or mol2 format)

Select file Change

Training data

v2015

This is optional. A message will be sent to your emal when your job is done.

User 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

References

1 Duc D Nguyen, Tian Xiao, Menglun Wang and Guo-Wei Wei, Rigidity strengthening: A mechanism for protein-ligand binding, Journal of Chemical Information and Modeling, 57, 1715-1721 (2017) Read

Contact Information

Webmaster : ddnguyen at math.msu.edu

buildRI-Score Input

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