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10.1021/acs.jcim.6b00596 http://scihub22266oqcxt.onion/10.1021/acs.jcim.6b00596 C5433162!5433162!28346786     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Chem+Inf+Model 2017 ; 57 (4): 627-31 Nephropedia Template TP {{tp|p=28346786|t=2017. Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag |pdf=|usr=}}{{28346786}} gab.com Text Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag JO: J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=28346786 #FOAvip Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery. The robustness and computational performance of eMolFrag is assessed against the Directory of Useful Decoys, Enhanced database conducted in serial and parallel modes with up to 16 computing cores. Further, the application of eMolFrag in de novo drug design is illustrated using the adenosine receptor. eMolFrag is implemented in Python, and it is available as stand-alone software and a web server at www.brylinski.org/emolfrag and https://github.com/liutairan/eMolFrag. Twit Text FOAVip Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag ????J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=28346786 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=28346786 #FOAvip English Wikipedia <ref>{{Cite pmid|28346786}}</ref> Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag #MMPMID28346786 Liu T; Naderi M; Alvin C; Mukhopadhyay S; Brylinski M J Chem Inf Model 2017[Apr]; 57 (4): 627-31 PMID28346786show ga Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery. The robustness and computational performance of eMolFrag is assessed against the Directory of Useful Decoys, Enhanced database conducted in serial and parallel modes with up to 16 computing cores. Further, the application of eMolFrag in de novo drug design is illustrated using the adenosine receptor. eMolFrag is implemented in Python, and it is available as stand-alone software and a web server at www.brylinski.org/emolfrag and https://github.com/liutairan/eMolFrag. äBreak Down in Order To Build Up: Decomposing Small Molecules for Fragm(epmc).pdf DeepDyve Pubget Overpricing