Article
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.
The journal of physical chemistry. B - 20 Mar 2025
Singh Sukrit, Gapsys Vytautas, Aldeghi Matteo, Schaller David, Rangwala Aziz M, White Jessica B, Bluck Joseph P, Scheen Jenke, Glass William G, Guo Jiaye, Hayat Sikander, de Groot Bert L, Volkamer Andrea, Christ Clara D, Seeliger Markus A, Chodera John D
Abstract excerpt
Small molecule kinase inhibitors are critical in the modern treatment of cancers, evidenced by the existence of over 80 FDA-approved small-molecule kinase inhibitors. Unfortunately, intrinsic or acquired resistance, often causing therapy discontinuation, is frequently caused by mutations in the kinase therapeutic target. The advent of clinical tumor sequencing has opened additional opportunities for precision...
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