Jan. 20, 2014, 8:16 a.m.
New Release: MoKa 2.5
We are pleased to announce the release of MoKa 2.5 for fast and accurate pKa, tautomer, logP, logD and IEP modelling.
As with every version, many literature compounds have been experimentally retested to improve our confidence in the models; with this release 40 of the 55 models have been recomputed based on this new data.
Additionally, structural input has been improved to make it more efficient and less affected by external factors; for example, counterions are now automatically stripped during LogP-LogD and IEP calculations.
Recognized ionizable centres that are predicted with lower certainty are now shown, to enable Users to see where they should focus their efforts to improve the provided models.The molecule isoelectric point (IEP) is now computed. Finally, the model training module Kibitzer is now accessible command-line, enabling users to automate custom model building as new company data is obtained.
More information about MoKa can be found here