Developments in computational omics technologies have provided new means to access
the hidden diversity of natural products, unearthing new potential for drug discovery. In …

Background Spectral library searching is currently the most common approach for
compound annotation in untargeted metabolomics. Spectral libraries applicable to liquid …

Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
constantly challenged by large-scale and unambiguous metabolite annotation in complex …

Metabolomics studies have identified small molecules that mediate cell signaling,
competition and disease pathology, in part due to large-scale community efforts to measure …

Covering: up to the end of 2022 Microorganisms are exceptional sources of a wide array of
unique natural products and play a significant role in drug discovery. During the golden era …

The computational metabolomics field brings together computer scientists, bioinformaticians,
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …

Background Untargeted metabolomics approaches based on mass spectrometry obtain
comprehensive profiles of complex biological samples. However, on average only 10% of …

Metabolomics-driven discoveries of biological samples remain hampered by the grand
challenge of metabolite annotation and identification. Only few metabolites have an …

Covering: up to March 2023Machine learning (ML) has emerged as a popular tool for
analyzing the structures of natural products (NPs). This review presents a summary of the …

Metabolomics describes a high-throughput approach for measuring a repertoire of
metabolites and small molecules in biological samples. One utility of untargeted …