Chemical representation is a cornerstone of communication in the chemical sciences. IUPAC, in collaboration with many chemical institutions, has been engaged in refining this practice for over 100 years. From the very beginning it was evident that the "language" of chemical representation was important not only as a tool used by chemists to interpret and communicate their own research, but also as a systematic organizing principle for the entire field's "knowledge space": the accumulated results of global chemistry. Using chemical structures as an indexing motif, practicing chemists have been able to conduct sophisticated searches in the literature and identify gaps in the state of the art. Little did our venerable early colleagues realize the enormous expansion of analysis that would become possible through computing and cheminformatics based on the critical underlying framework of chemical representation. This is all made possible through active partnership of humans and machines using a number of approaches towards a common goal of unambiguous communication about the structural motifs of molecules and their associated properties. Ultimately chemical representation and informatics techniques are tools in the toolbox of the chemical sciences. This talk will advocate for the role of machines in helping us organize, communicate and analyze the chemical space, and emphasize the critical need for skilled chemists to continue to develop and apply these tools to chemical problems.

Chemical representation: Toolbox for human and machine collaboration

2019 Fall National Meeting

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