22 January 2010 / Accepted: 26 March 2010 / Published online: 17 April 2010 | Daniel Seeliger · Bert L. de Groot
The article presents a plugin for the molecular graphics system PyMOL that integrates with the molecular docking suites Autodock and Vina. This plugin facilitates the entire workflow of a docking study, including binding site definition, receptor and ligand preparation, docking runs, and analysis of results. Key features include interactive visualization of binding sites, flexible residue selection, generation and viewing of interaction maps, and the ability to handle multiple docking poses simultaneously. The plugin enhances structure-based drug design by providing visual support and making it easier for non-experts to use these powerful docking tools within their preferred environment. The plugin is available for free and can be downloaded from the provided URL.The article presents a plugin for the molecular graphics system PyMOL that integrates with the molecular docking suites Autodock and Vina. This plugin facilitates the entire workflow of a docking study, including binding site definition, receptor and ligand preparation, docking runs, and analysis of results. Key features include interactive visualization of binding sites, flexible residue selection, generation and viewing of interaction maps, and the ability to handle multiple docking poses simultaneously. The plugin enhances structure-based drug design by providing visual support and making it easier for non-experts to use these powerful docking tools within their preferred environment. The plugin is available for free and can be downloaded from the provided URL.