|GRANT||FUNDING AGENCY||PRINCIPAL INVESTIGATOR|
|Pharmacochemical Studies of Opioid Narcotics
(active through August 2004)
|Molecular Modeling, Design, & Evaluation of BDZ Ligands
(completed in January 2003)
|NIH-NIDA||Timothy M. DeLorey|
|Computer-Aided Discovery of Novel Breast Cancer Therapeutics
(completed in June 2002)
|California Breast Cancer Research Program||Danni L. Harris|
Computer Assisted Drug Design (CADD) entails the use of computational methods to develop novel bioactive agents that are effective in therapeutic treatment of various human ailments with minimal side effects. Two approaches are possible, indirect design, based on the study of the molecular determinants of recognition and activation of the ligands themselves, and direct design, in which the structure of the target receptor or enzyme (known or modeled) is employed for the design of ligands with optimal bioactivity. Current thrusts in this area include: 1) the study of ligands that activate GABA(A) receptors to pronounce effects on memory, sedation and anticonvulsant endpoints, 2) ligands binding and activating the delta, mu and kappa opiate receptors to elicit analgesia with reduced physical dependence liability and reduced ventilatory depression, 3) CADD discovery of novel breast cancer therapeutics, and 4) studies of ligands binding to and activating metabotropic glutamate receptors.
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