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10.1186/s13321-017-0212-4 http://scihub22266oqcxt.onion/10.1186/s13321-017-0212-4 C5400773/?report=reader!5400773!29086044     free     free     free Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Cheminform 2017 ; 9 (ä): ä Nephropedia Template TP {{tp|p=29086044|t=2017. Comparative analyses of structural features and scaffold diversity for purchasable compound libraries |pdf=|usr=}}{{29086044}} gab.com Text Comparative analyses of structural features and scaffold diversity for purchasable compound libraries JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086044 #FOAvip Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening libraries can provide valuable information to the decision making process when selecting screening libraries for VS. In this study, the structural features and scaffold diversity of eleven purchasable screening libraries and Traditional Chinese Medicine Compound Database (TCMCD) were analyzed and compared. Their scaffold diversity represented by the Murcko frameworks and Level 1 scaffolds was characterized by the scaffold counts and cumulative scaffold frequency plots, and visualized by Tree Maps and SAR Maps. The analysis demonstrates that, based on the standardized subsets with similar molecular weight distributions, Chembridge, ChemicalBlock, Mucle, TCMCD and VitasM are more structurally diverse than the others. Compared with all purchasable screening libraries, TCMCD has the highest structural complexity indeed but more conservative molecular scaffolds. Moreover, we found that some representative scaffolds were important components of drug candidates against different drug targets, such as kinases and guanosine-binding protein coupled receptors, and therefore the molecules containing pharmacologically important scaffolds found in screening libraries might be potential inhibitors against the relevant targets. This study may provide valuable perspective on which purchasable compound libraries are better for you to screen.Graphical abstractSelecting diverse compound libraries with scaffold analyses.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0212-4) contains supplementary material, which is available to authorized users. Twit Text FOAVip Comparative analyses of structural features and scaffold diversity for purchasable compound libraries ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086044 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=29086044 #FOAvip English Wikipedia <ref>{{Cite pmid|29086044}}</ref> Comparative analyses of structural features and scaffold diversity for purchasable compound libraries #MMPMID29086044 Shang J; Sun H; Liu H; Chen F; Tian S; Pan P; Li D; Kong D; Hou T J Cheminform 2017[]; 9 (ä): ä PMID29086044show ga Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening libraries can provide valuable information to the decision making process when selecting screening libraries for VS. In this study, the structural features and scaffold diversity of eleven purchasable screening libraries and Traditional Chinese Medicine Compound Database (TCMCD) were analyzed and compared. Their scaffold diversity represented by the Murcko frameworks and Level 1 scaffolds was characterized by the scaffold counts and cumulative scaffold frequency plots, and visualized by Tree Maps and SAR Maps. The analysis demonstrates that, based on the standardized subsets with similar molecular weight distributions, Chembridge, ChemicalBlock, Mucle, TCMCD and VitasM are more structurally diverse than the others. Compared with all purchasable screening libraries, TCMCD has the highest structural complexity indeed but more conservative molecular scaffolds. Moreover, we found that some representative scaffolds were important components of drug candidates against different drug targets, such as kinases and guanosine-binding protein coupled receptors, and therefore the molecules containing pharmacologically important scaffolds found in screening libraries might be potential inhibitors against the relevant targets. This study may provide valuable perspective on which purchasable compound libraries are better for you to screen.Graphical abstractSelecting diverse compound libraries with scaffold analyses.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0212-4) contains supplementary material, which is available to authorized users. äComparative analyses of structural features and scaffold diversity for(epmc).pdf DeepDyve Pubget Overpricing