Molecular Structure Annotation

SIRIUS uses the molecular fingerprint to efficiently search massive molecular structure databases to identify the most likely structure candidate for your unknown compound. SIRIUS ships with a wide range of built-in databases. By default, SIRIUS searches in a biomolecule structure database. It can also search in the (extremely large) PubChem database. Additionally, users can enhance the search capabilities by adding custom databases with their own structures.

This archive showcases discoveries and major breakthroughs made by research groups worldwide using the SIRIUS’ molecular structure annotation feature.

Discoveries

A liverwort under stress: compound classification with SIRIUS to detect metabolic shifts

Liverworts are chemically diverse plants with unique cell organelles responsible for the synthesis and storage of specialized metabolites. Untargeted metabolomics was used to analyze the metabolic stress response of liverworts without isolating individual metabolites. SIRIUS classified the affected compounds, and helped to map the biochemical pathways of the unique stress response of liverworts compared to vascular plants.

Franziska Hufsky 2023-03-31 No Comments

Discoveries

Scouring the oceans: Revealing the chemical potential of marine microorganisms with SIRIUS

Marine microorganisms offer a rich source of bioactive compounds with unique structures and remarkable biological activity. This makes them an important resource for the search for new therapeutic compounds, which is one of the most pressing challenges of our time. To narrow down the search to the most promising microorganisms, SIRIUS is nearly doubling the number of natural products annotated to estimate the chemical potential of microbial extracts.

Franziska Hufsky 2023-03-23 No Comments