There is the .csv file with a large amount of descriptors and known experimental activity.

Which software can find and describe model for prediction. Most important - numerical representation of model - which descriptor is taken with coefficients.

I am looking for any software, not necessary free.


There are multiple packages capable of designing QSAR models.

At a basic level, QSAR is about building a statistical model fitting some property/activity based on a set of multiple descriptors. You can use any multivariate statistical package to do that, including R (as indicated in the other answer) or Python.

If you're new, I would highly suggest KNIME an open "platform" for connecting multiple software packages for analyzing data. It's heavily used for QSAR.

There are several examples for KNIME QSAR, e.g. using CheS-Mapper - a quick search turns up several.

A critical concern, though is validation, either through separate training and test sets, cross-validation / bootstrapping methods, or other techniques. It's easy to design models that fit noise.


Package ‘rcdk’ https://cran.r-project.org/web/packages/rcdk/index.html start here ...


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