论文信息 - Neighboring Structure Visualization on a Grid‐based Layout

Neighboring Structure Visualization on a Grid‐based Layout

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.

D Horvath | G Marcou | A Varnek

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