A structure-activity relationship modelling of opioid compounds by using machine learning

Abstract

Opiates are among the oldest drugs that are used to treat many medical problems. They are analgesic and sedative drugs that contain opium. The morphine is its most active ingredient and it is a widely used pain reliever despite its side effects. The main objective of this study is to construct a model which gives the structure-activity relationship among a series of mu-opioid ligands and molecular docking results. For this purpose, a model of mu-opioid receptors using machine learning is introduced. By obtaining a relationship between the docking results and the in vivo test, we could predict the biological effect of the newly synthesized ligands.