Computational Graphics Software for Interactive Docking and Visualization of Ligand-Protein Complementarity.

The Dockeye software is designed to complement automated docking protocols by allowing the user's chemical know-how and experience of what makes for good protein-ligand binding, knowledge that is not easily encoded into automated algorithms, to guide the docking. It allows the interactive manipulation of the ligand placement against a protein target. Real-time intuitively comprehensible feedback about the location, spatial density, and the extent of both favorable and unfavorable atomic interactions between ligand and protein is provided through a carefully designed graphical object. It is also a tool for the graphical analysis of the interactions of known protein-ligand complexes. Comparative docking of 58 protein-ligand complexes with Dockeye and Autodock Vina shows how this software can be used synergistically with automated docking programs to significantly improve the task of discovery of ligand placement.