Chemical Space Travel

By Ruud van Deursen, Jean-Louis Reymond. 2007

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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules (2016, background): “[16] Although these techniques have led to useful new molecules, both approaches still face large challenges.”
The enumeration of chemical space (2012, background): “110 The algorithm can join any pair of molecules of up to 50 atoms in a few tens of mutations and selection cycles and generates ‘trajectory libraries’, which are ﬁltered for chemical consistency by eliminating strained rings and unstable functional groups.”