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. 2015 Apr 16;43(Web Server issue):W612–W620. doi: 10.1093/nar/gkv352

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© The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

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 reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 7. — (A) KNIME workflow combining data and utility ChEMBL web service requests. (B) The image of the drug palbociclib is extracted from a patent document and then converted to the corresponding 2D structure via a Beaker call - shown in (C). The structure is then used as a query in a similarity search web service call against the ChEMBL database. Finally, all bioactivities for the drug and its close analogues are retrieved via a third web service call. (D) The resulting bioactivities and filtered and plotted in a heat map across compounds and their corresponding biological targets.