In view of the large libraries of acetylcholinesterase inhibitors (AChEIs) that are now being handled in organic
synthesis, the identification of drug biological activity is advisable prior to synthesis and this can be achieved by
employing predictive biological property methods. In this sense, Quantitative Structure–Activity Relationships (QSAR) or
docking approaches have emerged as promising tools. The intention of this review is to summarize the present knowledge
concerning computational predictions of AChEIs and AChE.
Keywords: Acetylcholinesterase inhibitors, computational predictions, docking approaches, molecular modeling, QSAR
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