Has there been work on creating visualizations of “conformer envelopes”, graphical representations of the conformational space occupied (or available) to molecules. Particularly when such visualizations are used to (quickly/visually) compare whether 2 molecules can adopt the same shape – or if there are shapes of one that can’t be adopted by another.
A while back when I was investigating the use of the Ballester & Graham-Richards shape descriptors for 3D similarity searching. It turns out they perform quite poorly in enrichment benchmarks (which I’ll describe in a future post). At that time I was thinking of how Pub3D could scale to a multi-conformer version and I realized that the shape descriptors would allow me to easily visualize the “shape space” of a set of compounds. When these compounds are conformers for a molecule, one effectively gets a conformational envelope.