Navigating In REAL Chemical Space To Find Novel Medicines (Now 3.8 Billion Molecules)

("Starman In Chemical Cosmos", digital painting by Andrii Buvailo)

Computers help guide scientists in ‘chemical cosmos’

To navigate the chemical universe with better hopes, it helps to have a kind of map to know where to “dig for gold”, rather than attempting to search in random regions. This is why computational methods are increasingly adopted in drug discovery programs to provide guidance in chemical space and decrease R&D costs.

A notable example of using computers to assist drug hunters is described in a recent Nature paper “”. In 2001, chemist Jean-Louis Reymond, at the University of Berne in Switzerland began a to draw a virtual chemical map with the ambition to cover as much of the massive space as possible. It took him sixteen years to amass the largest virtual database of chemical compounds in the world, GDB-17, which included 166 billion small molecules made up of maximum 17 atoms. He then grouped compounds according to 42 characteristics in a multidimensional space in which neighboring molecules have similar properties.