Computational Drug Design

kendy_pictureFragment based drug design has become a cost and time efficient means to screen for lead compounds in drug discovery. By computationally simulating binding, affinities of ligands to the receptor can be calculated and used as a springboard to further develop novel, high affinity compounds. Our group utilizes the published Dopamine D3 receptor crystal structure bound to the D2/D3 antagonist eticlopride (Chien et al., 2012). We are currently developing a fragment-based drug design protocol for the Molecular Operating Environment (MOE) program that can be applied to other receptor-ligand complexes for drug-design purposes.

Kendy Pellegrene, Graduate Student