About MoKa
Accurate pKa prediction and automatic structure modification is critical for many computational chemistry methods which are strongly dependent on the tautomerization and protonation state of the structures, including docking, binding affinity estimation, QSAR and ADME modelling, and metabolism prediction.
MoKa implements a novel approach for in-silico computation of pKa values; trained using a very diverse set of more than 25000 pKa values, it provides accurate and fast calculations using an algorithm based on descriptors derived from GRID molecular interaction fields.
by O####:
It is possibly quite a cool application, but I couldn't get it to work. Even after going to their website and getting an academic license I couldn't log in to the app. There are no instructions on how to sign up for an account on the app itself. Very frustrating.