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10.1186/1752-0509-7-S6-S2 http://scihub22266oqcxt.onion/10.1186/1752-0509-7-S6-S2 C4029371!4029371 !24564846     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 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\24564846 .jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117       BMC+Syst+Biol 2013 ; 7 Suppl 6 (Suppl 6 ): S2 Nephropedia Template TP {{tp|p=24564846 |t=2013. KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics |pdf=|usr=}}{{24564846 }} gab.com Text KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics JO: BMC Syst Biol http://www.kidney.de/pget.php?&tw=1&pmid=24564846 #FOAvip BACKGROUND: In order to develop hypothesis on unknown metabolic pathways, biochemists frequently rely on literature that uses a free-text format to describe functional groups or substructures. In computational chemistry or cheminformatics, molecules are typically represented by chemical descriptors, i.e., vectors that summarize information on its various properties. However, it is difficult to interpret these chemical descriptors since they are not directly linked to the terminology of functional groups or substructures that the biochemists use. METHODS: In this study, we used KEGG Chemical Function (KCF) format to computationally describe biochemical substructures in seven attributes that resemble biochemists' way of dealing with substructures. RESULTS: We established KCF-S (KCF-and-Substructures) format as an additional structural information of KCF. Applying KCF-S revealed the specific appearance of substructures from various datasets of molecules that describes the characteristics of the respective datasets. Structure-based clustering of molecules using KCF-S resulted the clusters in which molecular weights and structures were less diverse than those obtained by conventional chemical fingerprints. We further applied KCF-S to find the pairs of molecules that are possibly converted to each other in enzymatic reactions, and KCF-S clearly improved predictive performance than that presented previously. CONCLUSIONS: KCF-S defines biochemical substructures with keeping interpretability, suggesting the potential to apply more studies on chemical bioinformatics. KCF and KCF-S can be automatically converted from Molfile format, enabling to deal with molecules from any data sources. Twit Text FOAVip KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics ????BMC Syst Biol http://www.kidney.de/pget.php?&tw=1&pmid=24564846 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=24564846 #FOAvip English Wikipedia <ref>{{Cite pmid|24564846 }}</ref> KCF-S: KEGG Chemical Function and Substructure for improved interpretability and prediction in chemical bioinformatics #MMPMID24564846 Kotera M ; Tabei Y ; Yamanishi Y ; Moriya Y ; Tokimatsu T ; Kanehisa M ; Goto S BMC Syst Biol 2013[]; 7 Suppl 6 (Suppl 6 ): S2 PMID24564846 show ga BACKGROUND: In order to develop hypothesis on unknown metabolic pathways, biochemists frequently rely on literature that uses a free-text format to describe functional groups or substructures. In computational chemistry or cheminformatics, molecules are typically represented by chemical descriptors, i.e., vectors that summarize information on its various properties. However, it is difficult to interpret these chemical descriptors since they are not directly linked to the terminology of functional groups or substructures that the biochemists use. METHODS: In this study, we used KEGG Chemical Function (KCF) format to computationally describe biochemical substructures in seven attributes that resemble biochemists' way of dealing with substructures. RESULTS: We established KCF-S (KCF-and-Substructures) format as an additional structural information of KCF. Applying KCF-S revealed the specific appearance of substructures from various datasets of molecules that describes the characteristics of the respective datasets. Structure-based clustering of molecules using KCF-S resulted the clusters in which molecular weights and structures were less diverse than those obtained by conventional chemical fingerprints. We further applied KCF-S to find the pairs of molecules that are possibly converted to each other in enzymatic reactions, and KCF-S clearly improved predictive performance than that presented previously. CONCLUSIONS: KCF-S defines biochemical substructures with keeping interpretability, suggesting the potential to apply more studies on chemical bioinformatics. KCF and KCF-S can be automatically converted from Molfile format, enabling to deal with molecules from any data sources. |Cluster Analysis [MESH] |Computational Biology/*methods [MESH] |Databases, Chemical [MESH] |Enzymes/metabolism [MESH] |Metabolic Networks and Pathways [MESH] |Reproducibility of Results [MESH]KCF-S: KEGG Chemical Function and Substructure for improved interpreta(epmc).pdf DeepDyve Pubget Overpricing