Enzymes are Nature’s efficient catalysts, and important pharmaceutical targets. They are employed in industrial manufacturing of small molecules because they catalyze selective transformations under mild conditions in a safe and sustainable fashion. Further, the investigation of enzymes involved in human cellular metabolism has yielded valuable insights for drug discovery, and it has resulted in over 300 FDA approved drugs targeting enzymes. Research conducted by Sankar Group will lie in the gap between enzymology and applied data science. We will develop computational models for making experimentally testable predictions to address diverse problems in drug discovery and green chemistry.