Using chemical ontologies to create molecular prediction systems for any molecular property
Lutz Thorsten Weber, Konstantin Kruse, Timo Böhme, Claudia Bobach, Stephen Boyer · 2020
We have created structure based chemical ontologies that are used to classify chemical compounds automatically. These classifications can be used with success in semantic search engines to find all representatives of a chemical class. In the present paper we would like to demonstrate use cases when utilizing these chemical classes as features in typical machine learning approaches.