Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches

Butyrylcholinesterase (BChE) has been an important protein used for development of anti-cocaine medication. It is also an established drug target to develop new treatment for Alzheimer's disease (AD). In the present study several mathematical models were generated using molecular docking, multi-linear regression and artificial neural network approaches, which provide tools for rationalizing identification of potential BChE inhibitors or selection of compounds for synthesis in the discovery of novel effective inhibitors of BChE in the future.