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A Molecular Structure Ontology for Medicinal Chemistry
Carmen Chui, Michael Grüninger
285 - 298
10.3233/978-1-61499-660-6-285
Frontiers in Artificial Intelligence and Applications
Volume 283: Formal Ontology in Information Systems
Abstract

The field of medicinal chemistry involves the design, synthesis, and development of new drugs that can be further enhanced with the application of ontologies. In this paper, we discuss the need for a molecular structure ontology to aid us in the task of drug discovery. We outline a requirements-driven approach that guides us in the design of the Molecular Structure Ontology (MoSt) by which we represent atoms, bonds, functional groups, and molecules as things in the ontology. Finally, we demonstrate how the ontology can be used to axiomatize small molecules like Daraprim.

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