Fig. 1
From: CoDock-Ligand: combined template-based docking and CNN-based scoring in ligand binding prediction
Flow chart of the CoDock-Ligand protocol. First, the receptor pocket templates are searched in the template library using the pocket 3D alignment algorithm. Second, multiple ligand conformations are generated using RDKit. Finally, the ligand conformations are aligned to the small molecules from the pocket template, and the variety binding poses are sorted by the GNINA scoring function