Tks you greg
I find a paper in the web...

-----Original Message-----
From: Greg Landrum [] 
Sent: mardi, 4. mai 2010 20:27
To: Cedric MORETTI
Subject: Re: [Rdkit-discuss] maccs keys

Dear Cedric,

On Tue, May 4, 2010 at 5:20 PM, Cedric MORETTI
<> wrote:
> Hi
> Tks you for this links but this website present just 4 questions, and I 
> searched the list with the 166 questions.

unfortunately this information isn't exactly easy to come by. There's
a paper from MDL that describes a *reoptimization* of the keys:
1. Durant, J.L., Leland, B.A., Henry, D.R. & Nourse, J.G.
Reoptimization of MDL Keys for Use in Drug Discovery. Journal of
Chemical Information and Computer Sciences 42, 1273-1280 (2002).

and I have a distinct memory of another, more recent, MDL paper on
this topic, but I can't find it.

I'm not sure that the 166 "public" keys were ever really published in
the open literature. I think many people just derived their
definitions from the data that one could find in the help from

Best Regards,
This email and any files transmitted with it, including replies and forwarded 
copies (which may contain alterations) subsequently transmitted from Firmenich, 
are confidential and solely for the use of the intended recipient. The contents 
do not represent the opinion of Firmenich except to the extent that it relates 
to their official business.

Rdkit-discuss mailing list

Reply via email to