Write in previously docked affinity scores for the structure of a specific protein and run machine learning models to determine whether the drug candidate / ligand is likely to be in the 'active' or 'decoy' group.
Upload a .pdbqt file for a ligand and select the protein that it should dock to. Then, the program will dock the protein using Vina and run machine learning models to determine whether the drug candidate / ligand is likely to be in the 'active' or 'decoy' group.
Upload a .pdbqt file for a ligand and the protein will dock it to multiple structures for a given protein and return affinity scores. After docking is complete, there will be an option to run the machine learning models.
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