ML Formulation

Machine learning methods can easily learn to relate compounds and their properties so long as the molecule - property relationship is illustrated via examples.


For instance, data from molecular screens gives us a set of compounds that are active (e.g., inhibit a specific protein target) and others that are deemed inactive against this target.


From this dataset we can learn a classifier that can predict for any new compound whether the molecule has activity against the target. The trained classifier can be applied across libraries of known compounds in search for candidate drugs against the protein target.