Shape and Color Clustering with SAESAR Norah E. MacCuish, John D. MacCuish, and Mitch Chapman Mesa Analytics & Computing, Inc. ABSTRACT
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Norah E. MacCuish, John D. MacCuish, and
Mesa Analytics & Computing, Inc.
SAESAR identifies potentially interesting patterns in shape and color space for leads from HTS screening data. Analysis of a several public datasets will be described as well as a discussion of a successful analysis in an industrial setting.
*New key-based molecular fingerprinter for visualization and data analysis in compound clustering, similarity searching,
and substructure commonality analysis,N. MacCuish, J.D.MacCuish, 233rd ACS, Chicago,March 25-29, 2007.
JNK3 Color & Shape Common Hits Features
Secondary screening hits which group both by shape and color
Xray Structures and ‘Key Shapes’ Features
Lead Hopping For SIRT1 Activators* Features
SIRT1 Actives and Not Actives
Input to SAESAR
Potential leads are in a
different2D space, but
similar3D space as the
active SIRT1 compounds
3D ‘Key Shape’ Query
*See, J. Bemis,Bioorganic Gordon Research Conference, June 2008.