Ismersök

Ismersök, a term used in chemistry and cheminformatics, refers to the systematic search for isomeric relationships within large chemical data collections. An isomer is a compound that shares the same molecular formula as another but differs in connectivity or spatial arrangement. Ismersök aims to identify these relationships to improve molecule identity, data curation, and downstream analyses such as property prediction or virtual screening.

The term is a compound of the Swedish words for isomer and search (sök). It appears in Swedish-language scientific literature and software documentation, often describing workflows for detecting and organizing isomers, including constitutional isomers, stereoisomers, and related forms such as tautomers. While not a universal standard term in all databases, ismersök is commonly used to explain the process of recognizing and grouping chemically related forms.

Methods used in ismersök include graph-based algorithms for subgraph isomorphism, canonical representations via SMILES or InChI, and molecular fingerprinting to distinguish or cluster isomeric forms. Practical implementations combine these approaches to identify duplicates, resolve ambiguous entries, and classify compounds into isomer families. Data pipelines may incorporate cheminformatics toolkits and custom scripts to handle salts, prodrugs, stereochemistry, and tautomeric states, ensuring consistent labeling across datasets.

Applications of ismersök span database curation, drug discovery, and regulatory or quality-control contexts where precise identification of isomers matters for activity, safety, and reproducibility. Ongoing developments focus on improving computational efficiency, handling complex stereochemistry, and standardizing representations to enable reliable cross-database comparisons.