![]() ![]() However, the sheer number (tens of millions of compounds) and complexity of chemical structures is such that any manual classification effort would prove to be near impossible. For instance, the chemical classification of a compound could help predict its metabolic fate in humans, its druggability or potential hazards associated with it, among others. This is regrettable as comprehensive chemical classification and description tools could not only improve our understanding of chemistry but also improve the linkage between chemistry and many other fields. Several attempts at chemical classification have been made but they have mostly been limited to either manual, or semi-automated proof-of-principle applications. ![]() In contrast to biology, geology, and many other scientific disciplines, the world of chemistry still lacks a standardized chemical ontology or taxonomy. Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies.
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