GDB and the Chemical Space

Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions of a mathematical space where the position of each molecule is defined by its properties. Our aim is to develop methods to explicitly explore chemical space in the area of drug discovery. We have enumerated all possible molecules following simple rules of chemical stability and synthetic feasibility to form the Generated DataBases (GDB). Exploring GDB in comparison to known molecules reveals that vast areas of chemical space are still entirely unknown yet are accessible for experimental exploration by straightforward synthetic methods. I will discuss how to visualize chemical space and exemplify the discovery and synthesis of new scaffolds for drug discovery.