Feature Request - LogD

Across all the cheminformatics platforms on KNIME I have not come across a LogD predictor.  This is likely much more complex to implement than a (simple) LogP calculator, but it would certainly be of great use - the popularity of metrics such as LipE depend on LogD, so being able to accurately estimate this would be great!

Alastair

EDIT - as far as I am concerned, return of a single value of LogD @ pH 7.4 would be ideal

Hi Alastair,

I agree that it would be amazingly useful to have a logD calculator. Unfortunately, without either a very large training set to build a clogd model or a reliable pKa calculator (to calculate it directly), it's not really possible.

I will continue to keep my eyes open for the required training set, but I'm not particularly optimistic. :-(

-greg

 

 

The ChemAxon nodes provide this, but unfortunately those nodes are not free.

Simon.

Thanks all, I realised this would be a long-shot!

Alastair