This paper describes the use of the multivariate image analysis‐quantitative structure–activity relationship (MIA‐QSAR) methodology, which is a method capable of relating chemical structures with their biological activities. This in silico method has been shown to be extremely reliable and provides excellent results, even compared to those obtained by costly and time‐consuming methods. Here, a class of acetylcholinesterase inhibitors was studied and three new compounds exhibiting high estimated pIC50 values were found. They may be promising inhibitors for use in the treatment of Alzheimer's disease.