Predictions of the Binding Sites of Agonists and Antagonists to Serotonin 2c

Jenelle Bray, California Institute of Technology

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The structure of the serotonin 2c receptor has been predicted using methods derived from first principles, and binding sites have been predicted for agonists and antagonists to serotonin 2c. The binding sites have been indirectly validated by comparison of the calculated binding energies to the experimental binding constants for many agonists and antagonists to serotonin 2c. The predicted binding energies show good correlation to the experimental Ki values when a neutral residue scheme is used.

Abstract Author(s): Jenelle Bray, William A. Goddard III