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| About Julian Tirado-Rives (Yale) |
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Ideas, Approaches and Progress in Structure-Based Drug Design
Julian Tirado-Rives, Yale University, Department of Chemistry
The process of going from a known structure of a pharmaceutical target to an active compound may seem both conceptually simple and practically daunting. This talk will expand on our current thoughts and ideas on the overall process, the computational approaches we utilize and are currently exploring, some of the progress achieved and future directions. Emphasis will be placed on the development of non-nucleoside inhibitors for HIV-1 reverse transcriptase using Free Energy Perturbation, de novo ligand design, and virtual screening of available libraries. Some relevant references are: Jorgensen, W. L.; Ruiz-Caro, J.; Tirado-Rives, J.; Basavapathruni, A.; Anderson, K. S.; Hamilton, A. D. “Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase.” Bioorg. Med. Chem. 2006, 16, 663-667. Tirado-Rives, J.; Jorgensen, W. L. “Contribution of Conformer Focusing on the Uncertainty in Predicting Free Energies for Protein-Ligand Binding.” J. Med. Chem. 2006, 49, 5880-5884.
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