Molecule of the Month
January 2023
Molecular Framework Analysis of the Generated Database GDB-13s

The generated databases (GDBs) list billions of possible molecules from systematic enumeration following simple rules of chemical stability and synthetic feasibility. To assess the originality of GDB molecules, we compared their molecular frameworks (MFs) with those in public databases.
Most GDB-13s MFs were exclusive to this database, and many were relatively simple, representing attractive targets for synthetic chemistry aiming at innovative molecules, as exemplified in the TMAP rendering of 13,769 molecules derived from the most populated exclusive MF in GDB-13s.

This work was carried out in the group of Prof. Jean-Louis Reymond.