Defining Levels of Automated Chemical Design

One application area of computational methods in drug discovery is theautomated design of small molecules. Despite the large number of publications describingmethods and their application in both retrospective and prospective studies, there is a lack ofagreement on terminology and key attributes to distinguish these various systems. Weintroduce Automated Chemical Design (ACD) Levels to clearly define the level ofautonomy 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 thelevels. The ACD framework provides a common language for describing automated smallmolecule design systems and enables medicinal chemists to better understand and evaluatesuch systems.

Automated summary

One area of computational methods in drug discovery is the automated design of small molecules. However, there is a lack of agreement on terminology and key attributes in this field. The introduction of Automated Chemical Design (ACD) Levels aims to define the level of autonomy in ideation and decision making, providing a common language for describing and evaluating such systems.