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Connecting metabolome and phenotype: recent advances in functional metabolomics tools for the identification of bioactive natural products
Covering: 1995 to 2023 Advances in bioanalytical methods, particularly mass spectrometry,
have provided valuable molecular insights into the mechanisms of life. Non-targeted …
have provided valuable molecular insights into the mechanisms of life. Non-targeted …
Prefix-tree decoding for predicting mass spectra from molecules
Computational predictions of mass spectra from molecules have enabled the discovery of
clinically relevant metabolites. However, such predictive tools are still limited as they occupy …
clinically relevant metabolites. However, such predictive tools are still limited as they occupy …
From multi-omics to predictive biomarker: AI in tumor microenvironment
L Hai, Z Jiang, H Zhang, Y Sun - Frontiers in Immunology, 2024 - frontiersin.org
In recent years, tumors have emerged as a major global health threat. An increasing number
of studies indicate that the production, development, metastasis, and elimination of tumor …
of studies indicate that the production, development, metastasis, and elimination of tumor …
Mass2SMILES: deep learning based fast prediction of structures and functional groups directly from high-resolution MS/MS spectra
Modern mass spectrometry-based metabolomics generates vast amounts of mass spectral
data as part of the chemical inventory of biospecimens. Annotation of the resulting MS/MS …
data as part of the chemical inventory of biospecimens. Annotation of the resulting MS/MS …
LSM1-MS2: A Foundation Model for MS/MS, Encompassing Chemical Property Predictions, Search and de novo Generation
G Asher, MC Delmar, JM Campbell, J Geremia… - 2024 - chemrxiv.org
We present LSM1-MS2, a pre-trained self-supervised foundation model designed for
tandem mass spectrometry (MS/MS) utilizing a transformer architecture with custom …
tandem mass spectrometry (MS/MS) utilizing a transformer architecture with custom …
A scalable approach to absolute quantitation in metabolomics
LS Ferro, AYL Wong, J Howland, ASH Costa… - bioRxiv, 2024 - biorxiv.org
Mass spectrometry-based metabolomics allows for the quantitation of metabolite levels in
diverse biological samples. The traditional method of converting peak areas to absolute …
diverse biological samples. The traditional method of converting peak areas to absolute …
Machine Learning Methods for Discovering Metabolite Structures from Mass Spectra
SL Goldman - 2024 - dspace.mit.edu
Small molecule metabolites mediate myriad biological and environmental phenomena
across host-microbiome interactions, plant chemistry, cancer biology, and various other …
across host-microbiome interactions, plant chemistry, cancer biology, and various other …
[SITAATTI][C] Welcome to the machine: how machine learning identified metabolomic changes in Brachypodium distachyon under stress
G Pierroz - The Plant Journal, 2023 - Wiley Online Library
Plants produce an incredible array of specialized metabolites that are used to attract
pollinators, deter herbivores, communicate with each other, and regulate their own growth …
pollinators, deter herbivores, communicate with each other, and regulate their own growth …