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Note: this diversity set has been superseded by Diversity Set II.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

Chemistry Analysis Explanation (Text Version)

Chemistry Analysis Spreadsheet (Text Version)

Procedures for Requesting Samples

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