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.
Provides consultation, expertise, staff and infrastructure for the synthesis of small molecules to facilitate the identification of novel probes/hits to advance translational research objectives. The core commonly engages in synthesis of non-commercial agents, hit/lead discovery/development chemistries, medicinal chemistry and/or the synthesis of modified of bioactive probes, drugs or natural products (e.g., using suitable reactive tags, isotopes, fluorophores) to enable target identification and/or assay development research. The core operates under the directorship of Professor David Watt with a current staff of three Ph.D. level chemists.
Provides consultation, expertise, staff and infrastructure for assay development/screening and first-in-animal studies to support probe/lead optimization and prioritization. Screening activities include the development and implementation of biochemical, cell-based and whole animal screens using both commercially available libraries (FDA-approved drugs, strategic mechanism-based sets, and broader chemical/functional diversity sets) and the proprietary Natural Products Repository. The core also supports probe/lead preformulation/dosing, bioanalytical assay development, metabolism, biodistribution, pharmacokinetics (PK), pharmacodynamics (PD) and basic toxicology (MTD) studies. The core operates under the co-directorship of Professors Markos Leggas and Brad Anderson with a current staff of one M.S. level and two Ph.D. level scientists.