Ontology based conceptual models for predicting fundamental organic reactivity

Generic knowledge, related to fundamental organic reactivity is conceptualized and organized into model concept network resource. A concept of 'terminal group' is conceived to represent and encode reactivity of fundamental organic reactions such as substitution, elimination, addition, oxidation, reduction and condensation reactions. Chemical ontologies namely reactivity ontology, terminal group ontology, reagent ontology and skeletal carbon ontology are created to serve as domain knowledge repository. Graphical user interface is developed to compose various concepts of chemical ontologies to build generic reactivity axiom definitions in XML. Using the extendable and editable reactivity definitions, synthetic and retro-synthetic predictions are demonstrated with model applications.