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10.1093/database/bav087 http://scihub22266oqcxt.onion/10.1093/database/bav087 C4572361!4572361!26384374     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Database+(Oxford) 2015 ; 2015 (ä): ä Nephropedia Template TP {{tp|p=26384374|t=2015. Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME |pdf=|usr=}}{{26384374}} gab.com Text Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME JO: Database (Oxford) http://www.kidney.de/pget.php?&tw=1&pmid=26384374 #FOAvip Today?s large, public databases of protein?small molecule interaction data are creating important new opportunities for data mining and integration. At the same time, new graphical user interface-based workflow tools offer facile alternatives to custom scripting for informatics and data analysis. Here, we illustrate how the large protein-ligand database BindingDB may be incorporated into KNIME workflows as a step toward the integration of pharmacological data with broader biomolecular analyses. Thus, we describe a collection of KNIME workflows that access BindingDB data via RESTful webservices and, for more intensive queries, via a local distillation of the full BindingDB dataset. We focus in particular on the KNIME implementation of knowledge-based tools to generate informed hypotheses regarding protein targets of bioactive compounds, based on notions of chemical similarity. A number of variants of this basic approach are tested for seven existing drugs with relatively ill-defined therapeutic targets, leading to replication of some previously confirmed results and discovery of new, high-quality hits. Implications for future development are discussed.Database URL:www.bindingdb.org Twit Text FOAVip Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME ????Database (Oxford) http://www.kidney.de/pget.php?&tw=1&pmid=26384374 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=26384374 #FOAvip English Wikipedia <ref>{{Cite pmid|26384374}}</ref> Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME #MMPMID26384374 Nicola G; Berthold MR; Hedrick MP; Gilson MK Database (Oxford) 2015[]; 2015 (ä): ä PMID26384374show ga Today?s large, public databases of protein?small molecule interaction data are creating important new opportunities for data mining and integration. At the same time, new graphical user interface-based workflow tools offer facile alternatives to custom scripting for informatics and data analysis. Here, we illustrate how the large protein-ligand database BindingDB may be incorporated into KNIME workflows as a step toward the integration of pharmacological data with broader biomolecular analyses. Thus, we describe a collection of KNIME workflows that access BindingDB data via RESTful webservices and, for more intensive queries, via a local distillation of the full BindingDB dataset. We focus in particular on the KNIME implementation of knowledge-based tools to generate informed hypotheses regarding protein targets of bioactive compounds, based on notions of chemical similarity. A number of variants of this basic approach are tested for seven existing drugs with relatively ill-defined therapeutic targets, leading to replication of some previously confirmed results and discovery of new, high-quality hits. Implications for future development are discussed.Database URL:www.bindingdb.org äConnecting proteins with drug-like compounds: Open source drug discove(epmc).pdf DeepDyve Pubget Overpricing