Targeted design of dual kinase inhibitors for breast cancer

COMP 266

Yulin Huang,, Biochemistry and Structural Biology, Stony Brook University, Math Tower Room 3-129, Stony Brook University, Stony Brook, NY 11794 and Robert C. Rizzo,, Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794-3600.
The ErbB family of tyrosine kinases, as well as the kinase IGF-IR, are both important targets for development of anti-cancer drugs in the class known as "molecular targeted therapeutics." A precise understanding of the determinants which drive inhibitor specificity and affinity for these targets will be important for development of next generation drugs using techniques such as virtual screening. Results from all-atom structure-based modeling approaches (molecular dynamics, free energy calculations, and structure activity relationships) will be presented from simulations of inhibitors with kinase cancer targets which include EGFR, HER2 (structure obtained by homology modeling), ErbB4, and IGF-IR.

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009