Defining Levels of Automated Chemical Design

Abstract

One application area of computational methods in drug discovery is the automated design of small molecules. Despite the large number of publications describing methods and their application in both retrospective and prospective studies, there is a lack of agreement on terminology and key attributes to distinguish these various systems. We introduce Automated Chemical Design (ACD) Levels to clearly define the level of autonomy along the axes of ideation and decision making. To fully illustrate this framework, we provide literature exemplars and place some notable methods and applications into the levels. The ACD framework provides a common language for describing automated small molecule design systems and enables medicinal chemists to better understand and evaluate such systems.