Pocket Crafter workflow starts from a pre-defined tertiary protein structure with the 3D coordinates of the binding pocket centroid. The workflow requires the protein or pocket tertiary structure information as the input, typically provided as a set of files, such as PDB (Protein Data Bank) files. To prepare the protein pocket tertiary structure, the Molecular Operating Environment (MOE) QuickPrep module was employed using default settings . Subsequently, the 3D generative chemistry algorithm, Pocket2Mol, was integrated into the workflow with the goal of generating a large and diverse set of virtual 3D molecules that fit the binding pocket . Pocket2Mol utilizes a graph-based approach, sequentially adding one atom/bond at a time based on learned relationships.