The Computational Core commonly engages in ligand (‘hit’) identification via virtual screening and/or de novo drug design and hit optimization/prioritization through the use of ligand-target modeling and computational ADMET predictors. Such computational strategies, in conjunction with evaluative validation studies (see Translational Core), help guide and/or prioritize medicinal chemistry (see Synthesis Core) and can dramatically expedite drug discovery/development and/or translational research objectives. This core operates under the directorship of Professor Chang-Guo Zhan with a current staff of one Ph.D. level computational chemist.
As a protein therapeutics complement to this core, the Molecular Modeling and Biopharmaceutical Center (MMBC) within the College of Pharmacy supports innovative research development and applications of computational modeling-based approaches to understanding and exploiting protein structure, function and dynamics as well as capabilities and expertise in biopharmaceutical discovery and development.