The next level in chemical space navigation: going far beyond enumerable compound libraries

Torsten Hoffmann, Marcus Gastreich

Drug Discov. Today, Mar. 2019,   DOI:10.1016/j.drudis.2019.02.013;

Recent innovations have brought pharmacophore-driven methods for navigating virtual chemical spaces, the size of which can reach into the billions of molecules, to the fingertips of every chemist. There has been a paradigm shift in the underlying computational chemistry that drives chemical space search applications, incorporating intelligent reaction knowledge into their core so that they can readily deliver commercially available molecules as nearest neighbor hits from within giant virtual spaces. These vast resources enable medicinal chemists to execute rapid scaffold-hopping experiments, rapid hit expansion, and structure–activity relationship (SAR) exploitation in largely intellectual property (IP)-free territory and at unparalleled low cost.

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