eavillar [at] bu [dot] edu
My research focuses on the expansion and development of the fragment library used by FTMAP as well as the application of FTMAP in a scheme for macrocyclic drug design. Currently the FTMAP server uses a set of 16 small molecule probes, but inclusion of more diverse representation of functional groups is a key next step in the ability of our algorithm to provide more information about protein binding pocket hot spots. As for macrocycles, I am working closely with the Whitty lab on a project to develop a methodology for the design of macrocyclic inhibitors, where the use FTMAP would serve as a starting point to identify relevant hot spots on the protein as well as key functional group features for the inhibitor. And even though I am currently a computational chemist, I still love the experimental lab!