A structure-activity relationship (SAR) dataset was generated for a set of acetylcholinesterase inhibitors using
Adaboost and physicochemical parameters. After calculation, it is found that the ACC of SAR model is 99.51 by using 10-fold
cross-validation test, while 99.35% for independent test set. Based on the SAR prediction model, bakuchiol is predicted to be
an acetylcholinesterase inhibitor. Fluorescence was used to investigate the binding between bakuchiol and acetylcholinesterase,
which can provide valuable qualitative and quantitative information about the interaction between acetylcholinesterase and
Keywords: Molecular descriptors, acetylcholinesterase, bakuchiol, Adaboost.
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