EXSSCORE:
Binding Affinity Scoring Function

EXScore: is a machine learning-based scoring function trained on the PDBbind v.2019 data.
The model’s output is the ligand’s predicted binding affinity, expressed as -logK [nM].

Instructions:

Two files are needed for prediction: (i) structural file of the protein target (.pdb format) and (ii) structural file of the ligand (.mol2 format). The ligand must already be in its docked conformation.