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. 2008 Dec 5;9(12):2474–2494. doi: 10.3390/ijms9122474

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© 2008 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

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(a) Computed vs Experimental ΔG° values of CSD complexes R = 0,7699, Rsqr=0,5927 (b) Computed vs Experimental ΔG° values of CSD complexes after docking R=0,9200, Rsqr=0,8465.