chem-bla-ics
Published December 12, 2006 | https://doi.org/10.59350/frmbe-grb50

Molecular Chemometrics

Creators & Contributors

I just found out that a review article that I wrote earlier this year got printed: Molecular Chemometrics (DOI:10.1080/10408340600969601), with my personal view on the interplay between chemoinformatics and chemometrics. The review discusses interesting developments in the last five years, and was fun writing (reading too, I think :). It has four major topics:

  • molecular representation (with 'molecular descriptors' and 'beyond the molecule')
  • chemical space, similarity and diversity
  • activity and property modeling (with 'dimension reduction' and 'model validation')
  • library searching, which mostly focuses on semantic web developments

Comments most welcome; just leave them below this blog item, or blog about the article yourself :)

Additional details

Description

I just found out that a review article that I wrote earlier this year got printed: Molecular Chemometrics (DOI:10.1080/10408340600969601), with my personal view on the interplay between chemoinformatics and chemometrics.

Identifiers

UUID
5eb653ce-059c-49ae-bc1e-35922dc8ff1d
GUID
https://doi.org/10.59350/frmbe-grb50
URL
https://chem-bla-ics.linkedchemistry.info/2006/12/12/molecular-chemometrics.html

Dates

Issued
2006-12-12T00:00:00
Updated
2025-02-16T00:00:00

References

  1. Willighagen, E. L., Wehrens, R., & Buydens, L. M. C. (2006). Molecular Chemometrics. Critical Reviews in Analytical Chemistry, 36(3-4), 189–198. https://doi.org/10.1080/10408340600969601