New software tools, databases, and resources in metabolomics: Updates from 2020

BB Misra - Metabolomics, 2021 - Springer
Background Precision medicine, space exploration, drug discovery to characterization of
dark chemical space of habitats and organisms, metabolomics takes a centre stage in …

Machine learning applications for mass spectrometry-based metabolomics

UW Liebal, ANT Phan, M Sudhakar, K Raman… - Metabolites, 2020 - mdpi.com
The metabolome of an organism depends on environmental factors and intracellular
regulation and provides information about the physiological conditions. Metabolomics helps …

Advances in decomposing complex metabolite mixtures using substructure-and network-based computational metabolomics approaches

MA Beniddir, KB Kang, G Genta-Jouve, F Huber… - Natural product …, 2021 - pubs.rsc.org
Covering: up to the end of 2020 Recently introduced computational metabolome mining
tools have started to positively impact the chemical and biological interpretation of …

The critical role that spectral libraries play in capturing the metabolomics community knowledge

W Bittremieux, M Wang, PC Dorrestein - Metabolomics, 2022 - Springer
Background Spectral library searching is currently the most common approach for
compound annotation in untargeted metabolomics. Spectral libraries applicable to liquid …

Integrative omics approaches for biosynthetic pathway discovery in plants

KS Singh, JJJ van der Hooft, SCM van Wees… - Natural Product …, 2022 - pubs.rsc.org
Covering: up to 2022 With the emergence of large amounts of omics data, computational
approaches for the identification of plant natural product biosynthetic pathways and their …

[HTML][HTML] Metabolite discovery: Biochemistry's scientific driver

M Giera, O Yanes, G Siuzdak - Cell metabolism, 2022 - cell.com
Metabolite identification represents a major challenge, and opportunity, for biochemistry.
The collective characterization and quantification of metabolites in living organisms, with its …

Artificial intelligence in microbial natural product drug discovery: current and emerging role

VJ Sahayasheela, MB Lankadasari, VM Dan… - Natural product …, 2022 - pubs.rsc.org
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 …

Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools

NF de Jonge, K Mildau, D Meijer, JJR Louwen… - Metabolomics, 2022 - Springer
Background Untargeted metabolomics approaches based on mass spectrometry obtain
comprehensive profiles of complex biological samples. However, on average only 10% of …

MS/MS-based molecular networking: an efficient approach for natural products Dereplication

GF Qin, X Zhang, F Zhu, ZQ Huo, QQ Yao, Q Feng… - Molecules, 2022 - mdpi.com
Natural products (NPs) have historically played a primary role in the discovery of small-
molecule drugs. However, due to the advent of other methodologies and the drawbacks of …

[HTML][HTML] Advances in the integration of metabolomics and metagenomics for human gut microbiome and their clinical applications

F Puig-Castellví, R Pacheco-Tapia, M Deslande… - TrAC Trends in …, 2023 - Elsevier
The human microbiome and its metabolic output play an important role in shaping human
health and disease. The host-microbe crosstalk is often characterised using metabolomics …