I'm reading on the internet about QSAR models and I don't really understand what they are. I see some webs in which some data mining techniques like random forest, CART, etc., are mentioned. What are QSAR models? Is it a specific technique to create a dataset and has nothing to do with classification/regression models, o is a type of models that are created from the data? In addition to your answer, could you post a website or article where this is clearly explained? Thanks in advance.

  • 1
    $\begingroup$ Does en.wikipedia.org/wiki/… help at all? $\endgroup$
    – Henry
    Sep 4, 2022 at 22:22
  • $\begingroup$ I understand that the only characteristic of "QSAR models" is that the input and output variables of the data are chemical/biological? Should it be called "qsar data" instead of "qsar models"? Any known classification/regression model could be applied to this qsar data. $\endgroup$
    – dreamco9
    Sep 5, 2022 at 1:38

1 Answer 1


Maybe a little late to the party.

Based on your comments, it sounds to me that you are more stuck on the term model rather than the QSAR.

A model is not specified by the algorithm that is used to build the model rather a scientific model aims to abstract/explain some natural process or system.

Scientific modelling is a scientific activity, the aim of which is to make a particular part or feature of the world easier to understand, define, quantify, visualize, or simulate by referencing it to existing and usually commonly accepted knowledge.

Source: Wikipedia

A QSAR model aims to elucidate the relationship between the structure of the molecule and the activity of a given protein. But the algorithm used to build that QSAR model can be anything.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service and acknowledge that you have read and understand our privacy policy and code of conduct.

Not the answer you're looking for? Browse other questions tagged or ask your own question.