Metabolic abnormalities lead to the dysfunction of metabolic pathways and metabolite
accumulation or deficiency which is well-recognized hallmarks of diseases. Metabolite …

Microbiotas are a malleable part of ecosystems, including the human ecosystem.
Microorganisms affect not only the chemistry of their specific niche, such as the human gut …

Despite advances in sequencing, lack of standardization makes comparisons across studies
challenging and hampers insights into the structure and function of microbial communities …

Untargeted mass spectrometry (MS) experiments produce complex, multidimensional data
that are practically impossible to investigate manually. For this reason, computational …

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

There is emerging evidence that diet has a major modulatory influence on brain-gut-
microbiome (BGM) interactions with important implications for brain health, and for several …

The perinatal period represents a critical window for cognitive and immune system
development, promoted by maternal and infant gut microbiomes and their metabolites. Here …

Molecular networking has become a key method to visualize and annotate the chemical
space in non-targeted mass spectrometry data. We present feature-based molecular …

Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …

Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …