[Zinc-fans] what does Diversity Information used for?

John J. Irwin jji at cgl.ucsf.edu
Wed Feb 20 07:32:28 PST 2008


Hi Yolanda

"90%" is read as follows. Sort the subset by molecular weight. Starting
at low molecular weight, take the smallest molecule. Now, for each
remaining molecule, accept it if it differs from all previously accepted
molecules by at least 90% Tanimoto (on a daylight-like fingerprint
scale). Thus every selected molecule is mutually similar by at most 90%
in Tanimoto. We call these "Tanimoto 90% representatives" or
mnemonically as "T<0.9". They give you some idea of the diversity of the
subset. This work will appear in the ZINC-2 paper, which will appear one
day.

It was explained - briefly and not very well - in
http://blur.compbio.ucsf.edu/pipermail/zinc-fans/2007-August.txt


John


念 刘 wrote:
> Dear dock-fans:
> I'm a new student in zinc.I noticed that the table of the subset by
> vender has a item called "Diversity Information",but I don't know what
> it used for.I can't understand the meanings of its 90%,80%,70% and 60%
> and the numbers followed them.If someone has reference papers about it
> ,please contact me.I really need some help.
> Thanks in advance for any answers.
> Best regards,
> Yolanda Guo
>
>
> Yolanda Guo
> Northeast Normal University
>
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