Generation of Molecular Graphs and Applications in Chemistry

Abstract

Graph generation algorithms are an important means to construct virtual chemical compound spaces on the level of constitutions. In this talk some of the most essential principles of exhaustive and non-redundant structure enumeration will be reviewed: starting from simple labeled graphs we will see how to avoid isomorphic duplicates, introduce structural constraints and how to generate molecular graphs in an efficient way. As typical applications structure generators provide candidate structures for virtual screening, (inverse) QSAR/QSPR and computer-aided structure elucidation.