Predicting the effect of steroids on membrane biophysical properties based on the molecular structure

► Structure and steroid activity on membranes was expressed by binary variables. ► Multivariate analysis provides insights on the structure-depending actions of steroids. ► An 8-10 carbon chain at C17 and a hydroxyl at C3 are the most relevant traits. ► Some chemical groups display opposite effects on steroid behavior. ► A structure-depending model predicts steroid activity on membranes.