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. 2015 Mar 21;16:93. doi: 10.1186/s12859-015-0518-z

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© Harigua-Souiai et al.; licensee BioMed Central. 2015

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. 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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Cavities detected with mkgrid and mapping of the docking outputs with SOMs for DUD-E active molecules docked with ADvina. (a) HIV-RT represented by ribbons and pink transparent surface, with cavities labeled (1,2,3,4,5,7). Cavities 6,8 and 9 are not visible on this 2D projection. (b) SOM representation of results. AS fits in the dark blue cavity (2) and BS2 in the big cyan cavity (3). Cavity (6), behind, is pointed out with an arrow. (c) ABL1 represented by ribbons and light blue transparent surface, with cavities labeled (1’,3’,4’,6’,7’ and 11’). The remaining cavities are not visible on this 2D projection. (d) SOM representation of results. AS fits in the dark blue cavity (1’) and BS2 is in cavity (6’).