Design of compound libraries for fragment screening Export

@article{citeulike:4181080, abstract = {Abstract\ \ 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.}, author = {Blomberg, Niklas and Cosgrove, David and Kenny, Peter and Kolmodin, Karin}, citeulike-article-id = {4181080}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/s10822-009-9264-5}, citeulike-linkout-1 = {http://www.springerlink.com/content/w372672170u22r81}, doi = {10.1007/s10822-009-9264-5}, journal = {Journal of Computer-Aided Molecular Design}, keywords = {astrazeneca, fbdd}, posted-at = {2009-03-24 18:13:05}, priority = {3}, title = {Design of compound libraries for fragment screening}, url = {http://dx.doi.org/10.1007/s10822-009-9264-5} }

TY - JOUR ID - citeulike:4181080 L3 - citeulike-article-id:4181080 N2 - Abstract  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. JF - Journal of Computer-Aided Molecular Design TI - Design of compound libraries for fragment screening KW - astrazeneca KW - fbdd AU - Blomberg, Niklas AU - Cosgrove, David AU - Kenny, Peter AU - Kolmodin, Karin UR - http://dx.doi.org/10.1007/s10822-009-9264-5 ER -