Selectivity and ranking of tight-binding JAK-STAT inhibitors using Markovian milestoning with Voronoi tessellations
A. A. Ojha, A. Srivastava, L. Votapka, R. E. Amaro
The paper ranks JAK2/STAT5 inhibitors based on kinetic properties using MMVT in SEEKR2 to explain their selectivity over JAK3.
bioRxiv · Nov 10, 2022Biophysics