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
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