Fig. 12

Celecoxib (A), troglitazone (C) and examples of molecules designed during their rediscovery benchmark using local bond constraints. The designed molecules (B) and (D) score relatively high (0.62 and 0.69 respectively) due to the presence of common chemical features albeit in different positions. Note that the 10-membered cycles in (B) and (D) are deemed aromatic by Hückel’s rule [48] and the RDKit, despite not being aromatic due to ring strain [49]