COMP 64 |
| Christopher I. Bayly1, Cheuk K. Lau1, J.Y. Gauthier2, Chun Li3, Michel Thérien2, Ernest Asante-Appiah4, W Cromlish2, Yves Boie4, Farnaz Forghani4, S Desmarais5, Qingping Wang4, K Skorey5, D Waddleton5, Paul Payette4, C Ramachandran5, B Kennedy2, and Giovana Scapin6. (1) Department of Medicinal Chemistry, Merck Frosst Centre for Therapeutic Research, 16711 TransCanada Highway, Kirkland, QC H9H 3L1, Canada, (2) Merck Frosst Centre for Therapeutic Research, (3) Medicinal Chemistry Department, Merck Frosst Canada & Co, 16711 route Transcanadienne, Kirkland, QC H9H 3L1, Canada, (4) Department of Biochemistry and Molecular Biology, Merck Frosst Centre for Therapeutic Research, 16711 TransCanada Highway, Kirkland, QC QC H9H 3L1, Canada, (5) Merck Frosst Canada Inc, QC, Canada, (6) Department of Medicinal Chemistry, Merck Research Laboratory, P.O. Box 2000, Rahway, NJ 07065 |
| Structure-based design encompasses a range of methods from fast and cheap through to slow and expensive. Applying the latter needs to be “worth it” in the context of medicinal chemistry priorities and timeliness. The usefulness of full-scale molecular dynamics using periodic boundary conditions and explicit water will be demonstrated in the context of the lead optimization of small-molecule phosphotyrosine phosphatase 1B (PTP-1B) inhibitors to improve PTP-1B potency and introduce modest selectivity against the highly similar anti-target T-cell phosphotyrosine phosphatase. |
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Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?
1:30 PM-4:35 PM, Monday, September 8, 2003 Javits Convention Center -- 1E13, Oral
Division of Computers in Chemistry |