Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
K. Hauser, C. Negron, S. K. Albanese, S. Ray, T. Steinbrecher, R. Abel, J. D. Chodera, L. Wang
This paper uses alchemical free-energy calculations to predict how Abl mutations affect inhibitor affinity, achieving accurate results for clinical mutations.
bioRxiv · Apr 2, 2018Cancer Biology