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Issue 19, 2010
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Prediction of framework–guest systems using molecular docking

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Abstract

Established methods for docking ligands into protein binding sites are used in a different way—docking guest molecules into crystalline channel-based host systems. This work shows that the principles of docking can be successfully applied to the crystal engineering problem of predicting host–guest systems.

Graphical abstract: Prediction of framework–guest systems using molecular docking

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Publication details

The article was received on 12 Feb 2010, accepted on 03 Mar 2010 and first published on 22 Mar 2010


Article type: Communication
DOI: 10.1039/C003080E
Chem. Commun., 2010,46, 3318-3320

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    Prediction of framework–guest systems using molecular docking

    O. Korb and P. A. Wood, Chem. Commun., 2010, 46, 3318
    DOI: 10.1039/C003080E

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