Enumeration, Mapping and Scoring of Chemical Space for Drug Discovery

Jean-Louis Reymond
Universität Bern
Chemistry and Biochemistry

Organic molecules consist of covalently bound atoms of carbon, hydrogen, oxygen, nitrogen, halogens, and a few other elements (S, P, Si). The ensemble of all possible molecules forms the chemical universe, or chemical space, which is believed to contain at least 10E60 molecules up to a MW of 500 Da of possible interest for drug discovery. Our aim is to explore this chemical space by enumeration, virtual screening and synthesis to identify new drugs. I will discuss latest advances on three fronts: 1) enumerating chemical space by assembly of the chemical universe database GDB and with the chemical space travel (CST) algorithm; 2) The MQN-system for classifying organic molecules, including search tool and interactive graphical browser; 3) virtual screening of GDB followed by synthesis and testing, which has been applied to identify new ligands for the NMDA-receptor, the a-7 nicotinic receptor and the glutamate transporter GLT-1.

Presentation (PDF File)

Back to Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space