Rule-based deconstruction and reconstruction of diterpene libraries: Categorizing foundational patterns & unravelling the structural landscape

Terpenoids make up the largest class of specialized metabolites with over 180,000 reports currently across all kingdoms of life. Their synthesis accentuates one of natures most choreographed enzymatic and non-reversible chemistries, leading to an extensive range of structural functionality and diversity. Current terpenoid repositories provide a seemingly endless playground of information regarding structure, sourcing, and synthesis. Efforts here investigate entries for the 20-carbon diterpenoid variants and deconstruct the complex patterns into simple, categorical groups. This deconstruction approach reduces over 60,000 unique compound entries to less than 1,000 categorical structures. Furthermore, over 75% of all diversity can be represented by just 25 structures. Diterpenoid diversity was mapped at an atomic scale, across the total compound landscape, and distributed throughout the tree of life. Additionally, these core structures provide guidelines for predicting how this diversity f..., , , # Rule-based deconstruction and reconstruction of diterpene libraries: Categorizing foundational patterns & unravelling the structural landscape GENERAL INFORMATION Title: Rule-Based Deconstruction and Reconstruction of the Diterpene Library: A Simulation of Synthesis and Unravelling of Compound Structural Diversity Authors: Davis Mathieu, Nicholas Schlecht, Marvin van Aalst, Kevin M. Shebek, Luke Busta, Nicole Babineau, Oliver Ebenhöh, Björn Hamberger ``` Principal Investigator Contact Information TERPENE BIOCHEMISTRY Name: Björn Hamberger Institution: Michigan State University Address: East Lansing, MI USA Email: [e-mail] COMPUTATIONAL MODELLING Name: Oliver Ebenhöh Institution: Heinrich Heine Universität AddressP Düsseldorf, NRW, Deutschland Email: oliver.ebenoeh@hhu ``` Data Collection Date: 2022-2024 Information about funding sources that supported the collection of the data: NSF (DEF 1737898\); DOE (DE-AC02-05CH11231); GLBCR DOE (DE-SC0018409); extra TBD SHARI...