Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons

Abstract

Less is more: The rules of chemical bonding allow simple elements to form a multitude of different molecules, the “chemical universe”. This space is explored by constructing a database of all molecules containing up to 11 atoms, under constraints for chemical stability and synthetic feasibility. The database which contains 13.9 million compounds (see graph; coverage of property space) can be used to identify possible new drug molecules.