[Zinc-fans] duplicates_and_nitro

pkmukher pkmukher at olemiss.edu
Fri Sep 30 20:14:34 PDT 2005


I have two questions to ask

1) In the site there is an all-purchasable classification
which has a collection of all the compounds from the various
commercial databases. I want to know wether there are
redundant compounds in this collection which might be
occuring in more than one commercia database and hence has
been added more than once.

2) In case of the molecules in the database in .mol2 format
the nitro group is represented by N.pl3/double bond
O.2/single bond O.3..in the sybyl fragment library it is
represented as N.pl3/double bond O.2/double bond O.2.. could
something be done to take care of this issue as it might
have an effect during the docking.

I will be be obliged if somebody can clear these doubts
Thanking you in anticipation

Prasenjit Kumar Mukherjee
Graduate Student
Department of Medicinal Chemistry
School of Pharmacy
University of Mississippi

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