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10.1021/ml100163s http://scihub22266oqcxt.onion/10.1021/ml100163s C4007847!4007847!24900238     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       ACS+Med+Chem+Lett 2010 ; 1 (9): 499-503 Nephropedia Template TP {{tp|p=24900238|t=2010. Design of a High Fragment Efficiency Library by Molecular Graph Theory |pdf=|usr=}}{{24900238}} gab.com Text Design of a High Fragment Efficiency Library by Molecular Graph Theory JO: ACS Med Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=24900238 #FOAvip Molecular graph theory was used to design a unique and diverse, high-efficiency fragment screening collection. A data set retrieved from the annotated database AurSCOPE GPS was used as the reference set, and the GDB-13 database, a virtual library of enumerated organic molecules, was used as a source for the fragment selection. The data graph collection of Discngine as implemented in PipelinePilot was applied to perform the graph pharmacophore similarity matching between the reference and the GDB-13 data sets, leading to the ultimate fragment screening library. The relevance of this unique fragment collection was demonstrated by means of a virtual screening exercise using human trypsin as a test case. Several novel entities with high similarity to known trypsin inhibitors were identified in the in silico exercise. The application of this unique, high fragment efficiency collection to other protein targets in the framework of fragment-based drug discovery is warranted. Twit Text FOAVip Design of a High Fragment Efficiency Library by Molecular Graph Theory ????ACS Med Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=24900238 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=24900238 #FOAvip English Wikipedia <ref>{{Cite pmid|24900238}}</ref> Design of a High Fragment Efficiency Library by Molecular Graph Theory #MMPMID24900238 Venhorst J; Núñez S; Kruse CG ACS Med Chem Lett 2010[Dec]; 1 (9): 499-503 PMID24900238show ga Molecular graph theory was used to design a unique and diverse, high-efficiency fragment screening collection. A data set retrieved from the annotated database AurSCOPE GPS was used as the reference set, and the GDB-13 database, a virtual library of enumerated organic molecules, was used as a source for the fragment selection. The data graph collection of Discngine as implemented in PipelinePilot was applied to perform the graph pharmacophore similarity matching between the reference and the GDB-13 data sets, leading to the ultimate fragment screening library. The relevance of this unique fragment collection was demonstrated by means of a virtual screening exercise using human trypsin as a test case. Several novel entities with high similarity to known trypsin inhibitors were identified in the in silico exercise. The application of this unique, high fragment efficiency collection to other protein targets in the framework of fragment-based drug discovery is warranted. äDesign of a High Fragment Efficiency Library by Molecular Graph Theory(epmc).pdf DeepDyve Pubget Overpricing