Tuesday, December 12, 2006

Molecular Chemometrics

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 :)