Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors

Abstract Several QSAR (Quantitative Structure–Activity Relationships) models for predicting the inhibitory activity of 404 Acetylcholinesterase inhibitors were developed. The whole dataset was split into a training set and a test set randomly or using a Kohonen’s self-organizing map. Then the inhibitory activity of 404 Acetylcholinesterase inhibitors was predicted using Multilinear Regression (MLR) analysis and Support Vector Machine (SVM) methods, respectively. For the test sets, correlation coefficients of all our models over 0.90 were achieved. Y-randomization test was employed to ensure the robustness of our models and a docking simulation was used to confirm the descriptors we used.