First Diversity Set Information
Note: this diversity set has been superseded by Diversity Set II. The First Diversity set is no longer being shipped.
The diversity set was derived from the almost 140,000 compounds
available on plates. Only compounds for which at least one gram of
material is available were considered. This was done to allow a
large number of copies to be made and to assure adequate amounts to
supply refill requests. The 71,756 compounds meeting this criterion
were then reduced to the final set using the program Chem-X (Oxford
Molecular Group). Chem-X uses defined centers (hydrogen bond
acceptor, hydrogen bond donor, positive charge, aromatic,
hydrophobic, acid, base) and defined distance intervals to create a
particular finite set of pharmacophores. 3-point pharmacophores were
used with the default settings, resulting in almost 1,000,000
possible pharmacophores. The Chem-X diverse subset generating
function reads through a set of structures and for every structure,
determines the acceptable conformations of that structure. For each
acceptable conformation, it determines all the pharmacophores for
that conformation. The pharmacophores for the current structure are
compared to the set of all pharmacophores found in structures
already accepted into the diverse subset. If the current structure
has more than a preset number of new pharmacophores, it is added to
the diverse subset. The requirements were set as 5 new
pharmacophores and, additionally, 5 or fewer rotatable bonds.
Because the selection procedure is order dependent, the order in
which the structures were considered was randomized. This procedure
resulted in the selection of 1990 compounds.
Diversity Set Data
The Diversity Set Results (August 1999 Release) can be accessed as text files. Each file is approximately 5.6Mb.
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