A dynamic data structure for flexible molecular maintenance and informatics
2009 SIAM/ACM Joint Conference on Geometric and Physical Modeling
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The molecular docking problem is to determine how molecules interact with other molecules and plays a key role in understanding how cells function. DockingShop is an integrated environment for interactively steering molecular docking by navigating a ligand or protein to the receptor驴s estimated binding site. This tool provides a graphical interface for molecular modeling featuring real-time visual guides, interactive manipulation, navigation, optimization, and dynamic visualization enabling users to apply their biological knowledge to steer the docking process.