The structure of the inhibitor di-tert-butylhydroquinone docked into the binding site of SERCA (Lape et al., 2007). Docking allows the computational identification of crucial ligand/receptor interactions and visualizes the inhibitor position inside the binding pocket of an enzyme.
The primary goal of our research is the discovery and characterization of a variety of bioactive compounds. Examples include enzyme inhibitors that facilitate the study of an enzyme's physiological functions or compounds that have potential medicinal applications, such as anti-cancer drugs. In our research, we combine computational techniques capable of predicting a given compound's bioactivity with more traditional bioassays that facilitate a thorough experimental characterization of a compound. Bioactive compounds are either obtained by virtual screens of large libraries or synthesized by our collaborators. Understanding the factors that determine a protein’s ability to interact specifically with a small molecule is of critical importance for the elucidation of many biological processes as well as for the design of novel drugs.
Fit plot of a QSAR model showing the correlation between QSAR-computed and experimentally determined potencies (Na/K-ATPase inhibition) for a set of 43 cardiac glycosides (Stanton et al., 2007).