Validation of logD predictor?

Hi,

Beyond the descriptions provided under:

http://www.chemaxon.com/marvin/help/calculations/logPlogD.html

and:

http://www.chemaxon.com/conf/Prediction_of_distribution_coefficient_using_microconstants.pdf

is there any other publically available documentation regarding the logD calculator used by cxcalc?

Specifically, have the logD (7.4) predictions been validated on experimental data? (The references above only seem to present experimental validation of the logP calculator on the PhysProp database.)

I am particularly interested in the reliability of logD (7.4) predictions for ionisable molecules.

I am currently using version 5.5.0.1, if that makes any difference. (I appreciate this is an old version; I would ideally like to use this - both for convenience, as well as consistency for calculations I have currently carried out with this version.)

Thank you for any information you can provide.

Best regards,

Richard

 

 

 

Dear Richard,

I'm sending the link by e-mail, where you can find a presentation about validation of our logD calculation against experimental data.

Best regards,
Viktoria

Where is the link for that presentation on the validation of the LogD calculations? What about the pka calculations?

The presentation is about the relative ability of software
programs (including ChemAxon's calculator) to predict the measured
values and presented by Yvonne Martin in 2010 on the US User Group
Meeting.

http://www.chemaxon.com/library/evaluation-of-software-for-property-predictions/ />


Best regards,

Viktoria