The design of novel acetylcholinesterase inhibitors using the multiple copy simultaneous search method

A novel series of imidazole derivatives are designed by application of the multiple copy simultaneous search technique as acetylcholinesterase inhibit ors. The resulting compounds are predicted to interact simultaneously with the catalytic site and a peripheral site. Interaction energies are compared between existing inhibitors and the designed ligands, suggesting that thes e new compounds could bind better than known inhibitors.