The Chemical Space of Terpenes: Insights from Data Science and AI.
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ABSTRACT:
SUBMITTER: Hosseini M
PROVIDER: S-EPMC9961535 | biostudies-literature | 2023 Jan
REPOSITORIES: biostudies-literature
Publications
The Chemical Space of Terpenes: Insights from Data Science and AI.
Hosseini Morteza M Pereira David M DM
Pharmaceuticals (Basel, Switzerland) 20230129 2
Terpenes are a widespread class of natural products with significant chemical and biological diversity, and many of these molecules have already made their way into medicines. In this work, we employ a data science-based approach to identify, compile, and characterize the diversity of terpenes currently known in a systematic way, in a total of 59,833 molecules. We also employed several methods for the purpose of classifying terpene subclasses using their physicochemical descriptors. Light gradie ...[more]
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