[Zinc-fans] Clustering and measuring diversity -reg

[rafi A]

Hello,

I am new  to this group. First of all I wish to thank the people for
creating Zinc database, which I find very helpful in virtual screening.

I have few basic questions. If we select a database for virtual screening,
how should we analyze the properties of the database? Is there any
parameters which should be looked into.

My other question is: How is the diversity of the databases analyzed?  Can
anyone give me some idea about the tanimoto and how it is measured.

Is there any free software by which we can cluster the database and also
study the diversity. Or is there any approach to do a clustering analysis
and take representative examples from each cluster and study it by further
docking.


Sorry for asking lot of question. But your reply will be very helpful.


Thanks,
Rafi
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