Finding the Rules for Successful Drug Optimisation

Summary

In this drug optimisation article, coauthored with Pfizer we discuss new ‘rule induction’ methods. These explore complex data to find interpretable, multi-parameter rules, tailored to any drug discovery objective, and are useful in identifying compounds with a higher chance of success. We illustrate this with applications to simple ‘drug like’ properties for oral drugs and to the exploration of experimental target inhibition data to find rules for selecting compounds with a low risk of cardio- and hepatotoxicity.