CaverDock is a new tool for an extremely rapid analysis of transportation processes in proteins. It models the transportation of a ligand (a substrate, a product, an inhibitor, a co-factor or a co-solvent) from the outside environment into the binding site and vice versa.
Protein Engineering Group, Loschmidt Laboratories
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CaverDock: a molecular docking-based tool to analyse ligand transport through protein tunnels and channels.
Vavra O, Filipovic J, Plhak J, Bednar D, Marques SM, Brezovsky J, Stourac J, Matyska L, Damborsky J.
Bioinformatics. 2019 Dec 1;35(23):4986-4993. doi: 10.1093/bioinformatics/btz386.