Fig. 11

Protein–ligand interaction profiling with the hits generated from Pocket Crafter. A Protein–ligand interaction profiling results from MOE PLIF histogram showing the number of Pocket Crafter diverse hit scaffolds (relative frequency indicated by Y-axis, or the bar height) with each amino acid residue plotted in the X-axis. Each fingerprint bit is denoted by a character to indicate its meaning. D sidechain hydrogen bond donor. A: sidechain hydrogen bond acceptor. a: backbone hydrogen bond acceptor. R: arene attraction. B Protein ligand hydrogen bond interaction map (highlighted in green) between WDR5 (PDB: 8F1G) and top diverse hit scaffolds selected from initial 3D generative chemistry compounds