BiophysicsbioRxiv
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
M. Isık, D. Levorse, A. S. Rustenburg…·J. D. Chodera
The paper evaluates pKa prediction methods using a dataset of kinase inhibitor-like fragments measured by UV absorbance and NMR.
DOI 10.1007/s10822-018-0168-0