Fig. 1

Workflow of Pocket Crafter. The integrated modules and data flow are illustrated. The overall process is shown as following: tertiary protein pocket structure as the input; de novo binder generation with Pocket2Mol 3D generative chemistry approach; chemical-physical property filters; hit calling filters; virtual hit chemotype enrichment (SAR enrichment); the output of Pocket Crafter are novel diverse hit scaffolds with binding pose in tertiary protein pocket; interaction site profiling or de novo synthesis or archived library searching could be followed to generate a focused set of compounds for biological test