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Note: this diversity set has been superseded by Diversity Set II.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.