The enumeration of chemical space

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Planning chemical syntheses with deep neural networks and symbolic AI (2017, background): “[54] However, this number excludes synthetic intermediates and organometallic and organo-main group chemistry, which add orders of magnitude to the state space size.”
Synthetic Data for Deep Learning (2019, background): “In particular, de novo drug design [235, 528] is a field that searches for molecules with desirable properties in a search space of about 10(60) synthesizable molecules [195,492], and the goal is to find (which in a space of this size rather means to generate) candidate molecules that would later ha”
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space (2017, background): “Among these, fewer than 100 million compounds can be found in public repositories or databases (Reymond et al., 2012).”