Chemical space as a source for new drugs

• DOI: 10.1039/c0md00020e
• Publication Date: 2010-04-29T08:30:33Z
• Authors: Jean-Louis Reymond; Ruud van Deursen; Lorenz C. Blum; Lars Ruddigkeit
• Keywords: Chemical space; Chemical database

The chemical space is the ensemble of all possible molecules, which believed to contain at least 1060 organic molecules below 500 Da interest for drug discovery. This review summarizes development concept from enumerating acyclic hydrocarbons in 1800's recent assembly universe database GDB. Chemical travel algorithms can be used explore defined regions by generating focused virtual libraries. Maps are produced property spaces visualized principal component analysis or self-organizing maps, and structural analyses such as scaffold-tree MQN-system. Virtual screening followed synthesis testing best hits leads discovery new molecules.