pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
M. Isık, D. Levorse, A. S. Rustenburg, I. E. Ndukwe, H. Wang, X. Wang, M. Reibarkh, G. E. Martin, A. A. Makarov, D. L. Mobley, T. Rhodes, J. D. Chodera
The paper evaluates pKa prediction methods using a dataset of kinase inhibitor-like fragments measured by UV absorbance and NMR.
bioRxiv · Sep 25, 2018Biophysics