Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, Joseph P. Bluck, Jenke Scheen, William G. Glass, Jiaye Guo, Sikander Hayat, Bert L. de Groot, Andrea Volkamer, Clara D. Christ, Markus A. Seeliger, John D. Chodera
The paper evaluates structure-based methods to predict how kinase mutations affect inhibitor binding, finding they accurately classify mutations as resistant or sensitizing.
The Journal of Physical Chemistry B · Mar 7, 2025Peer-reviewedBiophysics