A Virtual Atlas Of Click Chemistry: The Space Of Cheap And Easy Molecules
The "click chemistry" philosophy proposed by Sharpless et al. can be succinctly described as synthetic route construction with an emphasis on the use of "easy" reactions, i.e. those with predictably high, context-independent exergonicities. What the quantitative statistical differences between the set of molecules accessible via click synthetic routes, and other relevant subsets of synthetically accessible molecules are, remains an open question. We are using ChemAxon’s tools to generate a virtual library of molecules that can be constructed using only click reactions in a small number of synthetic steps. By constraining our starting material pool to high production volume chemicals and using only click reactions, we hope to generate a virtually exhaustive set of "cheap and easy" molecules. The aim is to use the library to predict the distributions of properties and medicinal activities from molecules that should be "process" ready. Practical details about our methods for reaction specification and running ChemAxon’s tools on a parallel cluster will also be described.