You may have noticed a trend in the type of proteins being simulated on Folding@home recently. A number of Folding@home labs are collaborating in an attempt to understand the role of protein conformational heterogeneity (the diversity of structures a protein can readily adopt) in the binding of small molecule drugs that target kinases, proteins that are mutated in a variety of cancers. A number of targeted kinase inhibitors have already been approved by the FDA, and have been shown to significantly improve the lives of patients with breast cancer, as with HER2 inhibitors, chronic myelogenous leukemia, as with Abl inhibitors, and other cancers. We’ve put together an informational poster with the FDA approved small molecule kinase inhibitors. Almost half of these molecules target kinases running on Folding@home: Lapatinib and Afatinib target HER2 (projects 9104-9114); Imatinib, Dasatinib, Ponatinib, Nilotinib, and Bosutinib target Abl (project 10472); Gefitinib, Erlotinib, and Afatinib target EGFR (project 10473); and Dasatinib and Bosutinib also target Src kinase (project 10471). Stay tuned for more blog posts on our progress in this area.
PDF available here: kinase_inhibitor_dorm_room_poster