by
carls » Fri Mar 23, 2012 12:40 am
QSAR and chemometrics are typically very different activitities and different programs are better suited to each.
Generally, QSAR studies are performed by medicinal/discovery chemists. The molecular descriptors for each compound are provided by a different software package than that used for modelling.
Chemometrics software packages can perform some of the modeling types used in medicinal QSAR studies but not all of them.
If all you need is the software for modeling (i.e. you have access to the molecular descriptors) and you will be using the more traditional modeling types used in analytical chemistry then there are many software packages available. I have found PLS Toolbox from Eigenvector Research to be very good. Another good package is Pirouette from Infometrix.
This software is not cheap
