Fig. 2
2563 compounds of the focused RECAP library were predicted as A1R/A2AR–PDE10A multi-target ligands, and docked against the A2AR protein crystal structure (PDB ID: 4EIY), A1R homology model, and the PDE10A protein crystal structure (PDB IB: 4DDL), the RECAP series which showed an agreement between the ligand-based and structure-based predictions were mainly a 6,7-alkoxyisoquinolines b [1,2,4] triazolo[1,5-c]quinazolines c 2-aminopyridine-3-carbonitriles d imidazo[1,5-a]quinoxalines