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Interactions with Biocomputing

Interactions with Biocomputing. The Vander Jagt/Royer/Deck group seeks to identify targets and target-directed inhibitors as early “lead” compounds. The group then synthesizes sets of inhibitors for design of first-phase pharmacophores.

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Interactions with Biocomputing

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  1. Interactions with Biocomputing • The Vander Jagt/Royer/Deck group seeks to identify targets and target-directed inhibitors as early “lead” compounds. • The group then synthesizes sets of inhibitors for design of first-phase pharmacophores. • The group then interacts with Dr. Tudor Oprea for virtual screening to identify putative inhibitors for testing and refinement of the pharmacophore, in an iterative procedure.

  2. Urokinase as an Example • Urokinase (uPA) is a serine proteinase that is secreted by cancer cells where it is activated by binding to the uPA receptor (uPAR) located on the surface of the cancer cell. • Activated uPA converts plasminogen to the serine protein plasmin that degrades ECM to aid in tumor cell motility (metastasis).

  3. Identification of a Lead Inhibitor of Human Urokinase Pyrone ring Inhibitor

  4. Virtual Design of an Improved Inhibitor Of Human Urokinase Pyrone ring Inhibitor Guanido

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