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. 2014 Apr 23;19(4):5243–5265. doi: 10.3390/molecules19045243

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© 2014 by the authors.

Licensee MDPI, 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/).

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The highest ranked virtual screening hit lead complexes with CCR5 subjected to MD simulations. Structure-based compound (ZINC71849459) in complex with CCR5 (Black). Pharmacophore-based compound (ZINC00634884) with CCR5 (Blue).