Published in Depth-First
Author Richard L. Apodaca
Wiraj Bibile recently posed a question on the use of fingerprints to pre-screen candidate structures in database substructure searches: Let’s say our database consists of 50,000 compounds screened in a central nervous system (CNS) program. One of the most common substructure features in CNS medicinal chemistry is the benzene ring. Not surprisingly, about 75% of the structures in our database contain a benzene ring.