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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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Results obtained for the FKB1A target. A test case where the AS is detected in the first CC with the maximal precision (fraction of overlapping atoms equal to 0.84). (a) The SOM obtained for FKB1A with the co-crystal ligand shown in pink licorice. (b) The CCs obtained are ranked with regards to their neuron densities and represented with a color gradient going from blue (most populated) to red (less populated). The first CC (dark blue) contains the 84% of the active ligand atoms (shown in pink licorice).