[Rdkit-discuss] how is logD calculated?

[Ganesh S. <gan...@gm...>]

Hey RDKitters,

I am trying to understand how logD is calculated for fragments from the
following paper:

Landry, Matthew L., and James J. Crawford. 2020. “LogD Contributions of
Substituents Commonly Used in Medicinal Chemistry.” *ACS Medicinal
Chemistry Letters* 11 (1): 72–76.

Link to the full article:
https://drive.google.com/file/d/1FX82B7NFHGd5aDx1KEG5t9nnXZdgJ4HG/view?usp=sharing

My question is: what do the reported logD values exactly mean?

For example, in Table 1 of the paper, the Delta logD of methyl (Me) group
is 0.30 for radius=0

Does this mean that when a methyl group (Me) is attached to a fragment A,
the logD of the new fragment increases by +0.30?


--
Best,
Ganesh