De novo drug design with AI
De novo design, the generation of novel molecular entities with desired pharmacological properties from scratch, can be considered as one of the most challenging computer-assisted tasks in drug discovery, due to the cardinality of the chemical space of drug-like molecules.
Automated synthesis planning
The majority of all known organic compounds can be synthesized with a limited number of robust reactions. However, reliable and fully automated synthesis planning in chemistry is a challenge that is yet to be met.
No black box computing
Explainable AI, multitask, and meta-learning will pave the way for a new generation of predictive models with increased interpretability and robust performance in low-data regimes.