Natural products have traditionally played a key role in the discovery and development of flavour ingredients and biologically active molecules alike. The breakthroughs in analytical technologies, particularly NMR and a plethora of LCs, led to a dramatic increase in published structures of natural compounds. This progress was fueled by the interest in natural compounds as leads for novel active pharmaceutical ingredients and cross-fertilized by the major progress in organic synthesis.<br/> <br/>Traditionally, the flavour and fragrance industry has intensively leveraged worldwide nature-derived materials generating highly effective ingredients. However, navigating the known natural products chemical space in a systematic way to identify high value compounds can be a daunting task for researchers. In order to fully leverage the biological relevance and biosynthetic origin of natural products, as well as their chemical characteristics and diversity, tools are needed to allow for a systematic representation and navigation of the chemical space of natural products.<br/> <br/>Here we are describing approaches for the representation and interactive visualization of the natural products chemical space, allowing the rapid identification of areas of relative low interest, as well as high-value sub-spaces. The integration of structural data with data from physico-chemical parameters, to occurrence in nature and biological activities, enable an effective navigation and identification of spaces of interest and structurally closely related members of natural products.

Navigating the known natural products chemical space

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.