WaterMap guided structure-based virtual screening for acetylcholinesterase inhibitors

Structure-based virtual screening of the Enamine database of 1.7 million compounds followed by WaterMap calculations (a molecular dynamics simulation-based method) was applied to identify novel AChE inhibitors. The inhibitory potency of 29 selected compounds against electric eel (ee) AChE was determined using the Ellman’s method. Three compounds were found active (success rate 10%). For the …

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