The number of drug-like molecules that could exist is staggering. Estimates range as high as 1060, more than the number of atoms in the Universe.
Commercially available collections of synthetically accessible drug-like molecules now number in the billions, and these collections are expanding regularly, while virtual collections of compounds can exceed a trillion molecules.
In order to address the challenges posed by the rapid increase in the size of accessible chemical space, OpenEye Scientific has been focused on accelerating our molecular search algorithms for both the CPU and GPU, specifically similarity search in GraphSim TK and substructure search in OEChem TK. As a result of these recent upgrades, you now are able to search a billion molecules in seconds.
[GraphSim TK, OEChem TK]