Recent developments in automated structure elucidation of natural products.

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Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm (2006, background): “For high molecular weight compounds, deterministic methods are quickly challenged by computing power limits due to the combinatorial explosion of isomeric structures which may render stochastic isomer generators more promising for the future [21].”
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening (2011, background): “GDB-13 is produced from an exhaustive enumeration starting from mathematical graphs [28] using filters removing many unstable and/or synthetically undesirable functional groups [11], which circumvents some of the limitations of the enumeration algorithms used in computer-aided structure elucidation ”
Dereplication strategies in natural product research: How many tools and methodologies behind the same concept? (2015, methodology): “…combine artificial intelligence software with spectroscopic data to automatically generate molecular structures, have also dramatically accelerated structure elucidation procedures and have improved the reliability of dereplication results (Jaspars 1999, Steinbeck 2004, Elyashberg et al. 2009).”