Design of compound libraries for fragment screening
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- Blomberg, N., Cosgrove, D.A., Kenny, P.W. et al. J Comput Aided Mol Des (2009) 23: 513. doi:10.1007/s10822-009-9264-5
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Approaches to the design of libraries for fragment screening are illustrated with reference to a 20 k generic fragment screening library and a 1.2 k generic NMR screening library. Tools and methods for library design that have been developed within AstraZeneca are described, including Foyfi fingerprints and the Flush program for neighborhood characterization. It will be shown how Flush and the BigPicker, which selects maximally diverse sets of compounds, are used to apply the Core and Layer method for library design. Approaches to partitioning libraries into cocktails are also described.