Lecture 12, concept 15: Quantitative structure-activity relationship (QSAR) tries to predict drugs

[@rutujaborawke9868]

If the chemical compound isn't already present in the database, how do we predict its structure and binding to other existing or maybe non-existing (in the database) compounds?

[@zuchini9853]

i'm not sure but with the structure of the opposite side of the target, u know receptor/ligand, if we have the structure of one we can have a great idea of the other's one structure. But still lss precise ^^

[@mohamedelmoussaoui5531]

what is the difference between QSAR and pharmacophore model?

[@kirk0831]

So does QSAR similar to AI/ML?

[@eriklindahl]

In the sense that it's heuristic fitting yes (any fitting method is technically a machine learning a data set), but modern AI/ML methods use orders-of-magnitude more data and more advanced algorithms.