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

[Latest update: 27.07.2018]

February 6 2018 will be marked in history as the day when an automobile embarked on a million year trip into far space. On that day, Falcon Heavy, the 230ft megarocket, successfully launched from Cape Canaveral, Florida, bringing on board Elon Musk’s personal Tesla Roadster with a crash test dummy called 'Starman' strapped into the driver's seat.

"The imagery of it is something that's going to get people excited around the world." says Elon Musk, a guy who literally revolutionized the area of space travel having developed and successfully tested first reusable rockets in the aerospace history, opening new horizons for cosmos explorations.

While advances in aeronautics are making news headlines daily, a much quieter scientific revolution is also happening in the area of “chemical space” explorations -- the one which might soon uncover novel medicines to cure diseases.

("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.