OpenTox Virtual Conference 2021 Session 11

QSAR of metabolites on the basis of data-driven if-then-rules

A database containing structural alerts and organic functional groups of metabolites and their parents obtained from OECD Toolbox is examined with Formal Concept Analysis. The central item is the so-called concept, which is a pair of subsets: A subset of molecules and a subset of properties that correspond to each other. The concepts are partially ordered due to a subset relation. From this subset relation, if–then-rules are derived, which aim to relate the structural alerts or organic functional groups of metabolites and their parents with mutagenic properties.