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Cover Image, Volume 35, Issue 3 Journal of Computational Chemistry 35

Article first published online: 25 DEC 2013 | DOI: 10.1002/jcc.23521

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Transition metal complexes are used in drug design projects because of their geometrical patterns. The study by Elisabeth Ortega-Carrasco, Agusti Lledós, and Jean-Didier Maréchal on page 192 shows that state-of-the-art protein–ligand docking can reliably predict binding modes of metalodrugs. Excellent results are obtained for a series of wellcharacterized systems for which the first coordination sphere of the metal is not altered during the binding process. The general trends obtained in this work can further the use of protein–ligand docking in medicinal bioinorganics.

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