Human Acetylcholinesterase Inhibitors: Electronic-Topological and Neural Network Approaches to the Structure-Activity Relationships Study

The Electronic-Topological (ETM) and Neural Network methods were applied to the study of the “structure-acetylcholinesterase (AChE) inhibitor activity” relationships for a series of physostigmine and Nbenzylpiperidine derivatives. Molecular fragments specific for active compounds and breaks of activity were calculated for human AChE by applying the ETM and Neural Network methods. Requirements necessary for a compound to be active were formulated; they are the result of detailed analysis of all compounds under study. A comparative study of the activity features found for human AChE was performed.