AI Laboratory for Molecular Engineering

The research group uses methods from machine learning and the life sciences to understand how molecules interact to form complex systems, and how we can use these insights to engineer molecular systems for therapeutic applications.

We are currently focused on applying our computational tools to improving the understanding and design of multi-target therapeutic modalities like PROTACs and molecular glues, which require large networks of proteins to come together and cooperate for the desired therapeutic effect to occur. We are also working on the discovery of new materials, particularly focused on identifying alternatives to per- and polyfluoroalkyl substances (PFAS) in semiconductor manufacturing. We interact closely with leading academic and industrial groups in computational chemistry, bioinformatics, and computer science to tackle challenging questions at the interface of these fields.

The group is led by Dr. Rocío Mercado. More information about the research group can be found on the external research group page.