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selective receptor flexibility. Journal of Computational Chemistry 16, 2785–2791. [5] Trott, O., Olson, A. J. (2010), AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading. Journal of Computational Chemistry 31, 455–461. [6] O’Boyle Noel, M., Banck, M., James Craig, A., Morley, C., Vandermeersch, T., Hutchison Geoffrey, R. (2011), Open Babel: An open chemical toolbox. J. Cheminf . 3, 33–47. [7] National Center for Biotechnology Information. PubChem Compound Database; CID=54680676, http