I am using the Computer Graphics Laboratory to study the ligand-binding cavity of the thyroid hormone receptor ligand binding domain (TR LBD), with the aim of identifying a chemical scaffold more amenable to chemical modification. The structure of the TR LBD reveals a spatially restricted binding cavity that may be the ideal case for the geometric search algorithms employed by DOCK. Promising leads can be assayed in collaboration with the Baxter lab in the Metabolic Research Unit, if obtainable from the Available Chemicals Directory, or synthesized in collaboration with the Scanlan lab in the Department of Pharmaceutical Chemistry. If successful, the study may lead to either improved agonists or possible antagonists for the TR.
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