The ‘Docking’ mode is to provide docking single small molecule to the selected target. Two scoring functions, the docking score of Autodock Vina 1.2 and the RF-Score-v4, are implemented to evaluate the docking poses.
If users have a set of small molecules and want to explore the changes in predicted binding affinity with various chemical substitutions, the ‘Batch Docking’ mode should be chosen.
The structure of peptide can be uploaded as ligand to dock to the target. CoDockPP is used as the docking engine.