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The Computational Core provides consultation, expertise, staff and infrastructure for virtual screening, predictive toxicology, computational modeling of lead-target interactions and design of novel candidates using a variety of state-of-the-art molecular modeling, simulation and computational techniques. In collaboration with experimentalists, the core commonly engages in hit identification via virtual screening and/or de novo drug design and hit optimization/prioritization through computational docking and predicted ADMET (absorption, distribution, metabolism, excretion and toxicity) parameters. This core operates under the directorship of Professor Chang-Guo Zhan and with current staff of one Ph.D. level computational chemist.