chem-bla-ics
Published March 8, 2007 | https://doi.org/10.59350/swa1d-q3q68

Fast molecular similarity with a new 3D shape descriptor

Creators & Contributors

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

UUID
621dbfb2-e3c4-449d-9276-fb218c3802f3
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
2007-03-08T00:00:00
Updated
2025-02-16T00:00:00

References

  1. 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
  2. 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