AQUA_DUCT was used to analyze water accessibility to active site of Acetylcholinesterase, confirming presence and relative usage of main tunnel and pathway. Solvent pathway analysis provides structural and functional insight valuable for inhibitor design and antidote development.

Read full article here

View on the main tunnel entry to active site of AChE with all inhibitors aligned and inlets indicating solvent entries from AQUA-DUCT analysis