Enhanced SAR maps: expanding the data rendering capabilities of a popular medicinal chemistry tool.
We recently introduced SAR maps, a new interactive method for visualizing structure-activity relationships targeted specifically at medicinal chemists. A SAR map renders an R-group decomposition of a congeneric series as a rectangular matrix of cells, each representing a unique combination of R-groups color-coded by a user-selected property of the corresponding compound. In this paper, we describe an enhanced version that greatly expands the types of visualizations that can be displayed inside the cells. Examples include multidimensional histograms and pie charts that visualize the biological profiles of compounds across an entire panel of assays, forms that display specific fields on user-defined layouts, aligned 3D structure drawings that show the relative orientation of different substituents, dose-response curves, images of crystals or diffraction patterns, and many others. These enhancements, which capitalize on the modular architecture of its host application Third Dimension Explorer (3DX), allow the medicinal chemist to interactively analyze complex scaffolds with multiple substitution sites, correlate substituent structure and biological activity at multiple simultaneous dimensions, identify missing analogs or screening data, and produce information-dense visualizations for presentations and publications. The new tool has an intuitive user interface that makes it appealing to experts and nonexperts alike.
Johnson & Johnson Pharmaceutical Research & Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, USA.
Jeremy
J
Kolpak
Peter J
PJ
Connolly
Victor S
VS
Lobanov
Dimitris K
DK
Agrafiotis
D002626:Chemistry, Pharmaceutical / Q000379:methods*; D003196:Computer Graphics; D004305:Dose-Response Relationship, Drug; D008968:Molecular Conformation; D013329:Structure-Activity Relationship; D014584:User-Computer Interface