Local and Global Models For Predicting Properties of Small Molecules

Posted by
Ákos Tarcsay
on 13 07 2022

Which type of model has the most potential for success?

The obvious answer is all models that are prospectively predictive. Also, it is very valuable if the models are interpretable, to facilitate design of new compounds with improved properties. Another important parameter is the size of the applicability domain. A large domain implies that the input compounds can be highly diverse, but still recognized and correctly predicted by the model, thus allowing for extrapolating into a more promising chemical space. How would a medicinal or computational chemist know which type of model to build, to be most successful?