Molecular Informatics
Molecular Informatics
3 years ago

Neighboring Structure Visualization on a Grid-based Layout

Neighboring Structure Visualization on a Grid-based Layout
D. Horvath, G. Marcou, A. Varnek
Here, we describe an algorithm to visualize chemical structures on a grid-based layout in such a way that similar structures are neighboring. It is based on structure reordering with the help of the Hilbert Schmidt Independence Criterion, representing an empirical estimate of the Hilbert-Schmidt norm of the cross-covariance operator. The method can be applied to any layout of bi- or three-dimensional shape. The approach is demonstrated on a set of dopamine D5 ligands visualized on squared, disk and spherical layouts.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/minf.201700047

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