This presentation will detail the process followed to select the compounds and crystal structures that make up the large datasets that are available at the CSAR Center.  We discuss the criteria for the ideal dataset and the methods employed to get as close as possible to this ideal.  Motivation for what data was selected and why it is needed will be presented.  For the crystal structures, we will provide details on the re-refinement of the crystals, the quality metrics, and how these were applied.  These crystal structures fell into two categories: very high quality and suitable for use in methodology design and ones that are available for use, with caveats.  The process used to select from the deposited set those compounds used as the blinded congeneric series is explained.

Community structure-activity resource (CSAR) benchmark exercise 2011: Genesis of the datasets and selection of a blinded congeneric series for the exercise

244th National Meeting (2012)

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