CCL: MoKa 2.5 for pKa, tautomer, logP, logD and IEP modelling

 Sent to CCL by: Simon Cross [simon---moldiscovery.com]
Hi Everyone, just to let you know that we have released MoKa 2.5 for 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:
 http://www.moldiscovery.com/soft_moka.php
 Kind regards,
 Simon
 Dr. Simon Cross
 Snr Scientist & Product Manager
 Molecular Discovery Ltd
 Email: simon[at]moldiscovery[dot]com
Molecular Discovery provides robust, high-quality and innovative computational methods addressing pharmaceutical needs in the field of drug discovery, including methods for virtual screening, lead optimisation, ADME modelling and metabolism research.
Molecular Discovery software products offer calculation of accurate Molecular Interaction Fields for structure-based design (GRID), ligand-based and structure-based virtual screening (FLAP), pharmacophore elucidation (FLAP), metabolism prediction (MetaSite), metabolite identification (Mass-MetaSite), scaffold hopping (SHOP), pKa prediction (MoKa), 3D-QSAR modeling (FLAP, Pentacle) to improve efficiency in modern drug discovery. 
 More information can be found on the main page:
 http://www.moldiscovery.com