The Role of Machine Learning in Drug Design and Delivery

The applications discussed in this article typically use learning machines to perform supervised classification; i.e., the construction of algorithms to determine of the presence or absence of an exemplar in a class based on the values of the data comprising said exemplar. For example, a pharmacologist who wished to predict whether potential drug compounds were neurotoxic or not might use machine learning to construct a decision function from a set of drugs of known neurotoxicity or lack-thereof, and the function thus created would classify other drug compounds as belonging to the mutually exclusive classes of “neurotoxic” or “non-neurotoxic.”