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To expedite the protein-ligand docking workflow, all the ligand molecules were optimized using Schrodinger Ligprep module by fixing the vanderwaals radii with the scaling factor of 0.80 Ǻ and a partial charge cut-off of 0.15 Ǻ. Finally, the optimized compounds were energy minimized with OPLS 2005 as force field.
Copyright and License information: The Author(s). ©2017
Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
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