Fig. 7
Example molecules generated by DrugEx v2 with the PF scheme for both multi-target case and target-specific case. In the multi-target case (A), these molecules were ordered by selectivity for A1AR and A2AAR over hERG as x-axis and y-axis, respectively. In the target-specific case (B), these molecules were ordered by selectivity for A2AAR over the A1AR and hERG as x and y-axis, respectively. For each cell, the structure at the left is the generated molecule labeled with its similarity to the most similar ligands in the LIGAND set, located at the right and labeled with their ChEMBL ID