Drug-relevant chemical space
The size of the drug-relevant chemical space is defensively estimated to be in the order of 1020 molecules.
By comparison, all reported small molecules in public databases represent less than 108 molecules, leaving this chemical universe virtually untapped.
Exploration of the chemical space, several potentially useful strategies
Innovative, smarter ways to navigate this practically infinite space are needed, in order to explore more thoroughly its biorelevant parts. Recent publications have proposed several potentially useful strategies for the synthesis of useful molecules aiming at the exploration of the chemical space:
- Exploration of new frameworks (half of the 25 Mio cyclic compounds described in CAS are based on 0.25% frameworks!)1 .
- Design of more sp3-enriched compounds in order to “Escape from Flatland”2 .
- Design and synthesis of compounds inspired by Natural Products3.
Natural by Design™: Edelris has pioneered for the past decade the design and synthesis of innovative, Natural Product-like small molecules (Keymical Collections™), aiming at the discovery of biorelevant chemical starting points towards hit and lead discovery.
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries4.
- Lipkus et al. J. Org. Chem. 2008, 73, 4443-4451
- Lovering et al. J. Med. Chem. 2009, 52, 6752-6756
- Ganesan and Ortholand Curr. Opin. Chem. Biol. 2004, 8, 271-280
- P.Ertl, S.Roggo, A.Schuffenhauer. J. Chem. Inf. Model. 2008, 48, 68-74