Docking & Binding · Koes Lab / University of Pittsburgh
CNN rescoring on top of Vina poses — usually a real enrichment gain.
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About this model
Gnina applies a convolutional scoring function to docked poses. Running Vina for pose generation and Gnina for rescoring is a well-worn combination that reliably improves virtual screening enrichment.
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Inputs
Receptor (PDB)
Ligand SMILES
Outputs
CNNscore and CNNaffinity per pose.
