Current approaches and challenges for the metabolite profiling of complex natural extracts
Metabolite profiling is critical in many aspects of the life sciences, particularly natural product
research. Obtaining precise information on the chemical composition of complex natural …
research. Obtaining precise information on the chemical composition of complex natural …
Metabolite induction via microorganism co-culture: a potential way to enhance chemical diversity for drug discovery
Microorganisms have a long track record as important sources of novel bioactive natural
products, particularly in the field of drug discovery. While microbes have been shown to …
products, particularly in the field of drug discovery. While microbes have been shown to …
Illuminating the dark matter in metabolomics
RR da Silva, PC Dorrestein… - Proceedings of the …, 2015 - National Acad Sciences
Despite the over 100-y history of mass spectrometry, it remains challenging to link the large
volume of known chemical structures to the data obtained with mass spectrometers …
volume of known chemical structures to the data obtained with mass spectrometers …
Systems-level annotation of a metabolomics data set reduces 25 000 features to fewer than 1000 unique metabolites
When using liquid chromatography/mass spectrometry (LC/MS) to perform untargeted
metabolomics, it is now routine to detect tens of thousands of features from biological …
metabolomics, it is now routine to detect tens of thousands of features from biological …
[HTML][HTML] The food metabolome: a window over dietary exposure
The food metabolome is defined as the part of the human metabolome directly derived from
the digestion and biotransformation of foods and their constituents. With> 25,000 …
the digestion and biotransformation of foods and their constituents. With> 25,000 …
[HTML][HTML] Annotation: a computational solution for streamlining metabolomics analysis
X Domingo-Almenara, JR Montenegro-Burke… - Analytical …, 2018 - ncbi.nlm.nih.gov
Metabolite identification is still considered an imposing bottleneck in liquid chromatography
mass spectrometry (LC/MS) untargeted metabolomics. The identification workflow usually …
mass spectrometry (LC/MS) untargeted metabolomics. The identification workflow usually …
PredRet: prediction of retention time by direct mapping between multiple chromatographic systems
Demands in research investigating small molecules by applying untargeted approaches
have been a key motivator for the development of repositories for mass spectrometry spectra …
have been a key motivator for the development of repositories for mass spectrometry spectra …
RepoRT: a comprehensive repository for small molecule retention times
F Kretschmer, EM Harrieder, MA Hoffmann, S Böcker… - Nature …, 2024 - nature.com
Liquid chromatography (LC) is fre-quently used to separate metabolites and other small
molecules. Retention time is the time required for a particular molecule to pass through the …
molecules. Retention time is the time required for a particular molecule to pass through the …
Bioinformatics: the next frontier of metabolomics
Bioinformatic tools are required to carry out essential functions such as statistical analyses
and database functionalities. Now, they are also needed for one of the most difficult tasks …
and database functionalities. Now, they are also needed for one of the most difficult tasks …
Exploring the octanol–water partition coefficient dataset using deep learning techniques and data augmentation
N Ulrich, KU Goss, A Ebert - Communications Chemistry, 2021 - nature.com
Today more and more data are freely available. Based on these big datasets deep neural
networks (DNNs) rapidly gain relevance in computational chemistry. Here, we explore the …
networks (DNNs) rapidly gain relevance in computational chemistry. Here, we explore the …