Fast molecular similarity with a new 3D shape descriptor
Jim reported about SPECTRa being in the news and ./ about Toward a 3D Search Engine. These two items have in coming that they deal with the article Ultrafast shape recognition for similarity search in molecular databases by Ballester and Richards (DOI:10.1098/rspa.2007.1823). The NewScientist wrote up their angle on it, with a quote from Henry Rzepa.
The article proposes a new shape descriptor which is requires little computational resources to be calculated. It consists of 12 numbers describing the shape, and a simple similarity measure converts it into similarities. The results shown in the article, and replicated in the NewScientist article linked above, are interesting enough for me to wonder if I could Federico, one of our CUBIC students, to work on this in the last two weeks of his practical.
BTW, Andreas, don't those review articles (viz. DOI:10.1039/b409813g) work out good for your citation count ;)
Additional details
Description
Jim reported about SPECTRa being in the news and ./ about Toward a 3D Search Engine. These two items have in coming that they deal with the article Ultrafast shape recognition for similarity search in molecular databases by Ballester and Richards (DOI:10.1098/rspa.2007.1823). The NewScientist wrote up their angle on it, with a quote from Henry Rzepa.
Identifiers
- GUID
- https://doi.org/10.59350/swa1d-q3q68
- URL
- https://chem-bla-ics.linkedchemistry.info/2007/03/08/fast-molecular-similarity-with-new-3d.html
Dates
- Issued
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2007-03-08T01:00:00
- Updated
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2025-02-16T01:00:00
References
- Ballester, P. J., & Richards, W. G. (2007). Ultrafast shape recognition for similarity search in molecular databases. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 463(2081), 1307–1321. https://doi.org/10.1098/rspa.2007.1823
- Bender, A., & Glen, R. C. (2004). Molecular similarity: a key technique in molecular informatics. Organic & Biomolecular Chemistry, 2(22), 3204. https://doi.org/10.1039/b409813g