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10.1186/s13321-017-0216-0 http://scihub22266oqcxt.onion/10.1186/s13321-017-0216-0 C5432473/?report=reader!5432473!29086109     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 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=29086109|t=2017. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?|pdf=|usr=}}{{29086109}} gab.com Text Searching for bioactive conformations of drug-like ligands with current force fields: how good are we JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086109 #FOAvip Drug-like ligands obtained from protein?ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings. For each ligand, the resulting conformer pool was examined for the presence of the bioactive (crystal pose-like) conformation. Similarity of conformers toward the crystal-pose was quantified as the best achievable root mean squared deviation (RMSD, heavy atoms only). Analyzing the conformer pools generated by various force fields revealed only small differences in the likelihood of finding a crystal pose-like conformation. However, employing different solvents in the conformational search was found to be very important for achieving RMSDs below 1.0 Å. The best statistical values of likelihood were observed with a recently released force field covering a large portion of dihedral angles occurring in drug-like compounds in combination with the water as solvent. In order to enable computational chemists and modelers to efficiently use available software tools, we have additionally performed several focused analyses on ligands, grouped according to descriptors most relevant for the rational drug design.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0216-0) contains supplementary material, which is available to authorized users. Twit Text FOAVip Searching for bioactive conformations of drug-like ligands with current force fields: how good are we ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086109 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=29086109 #FOAvip English Wikipedia <ref>{{Cite pmid|29086109}}</ref> Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? #MMPMID29086109 Gürsoy O; Smie?ko M J Cheminform 2017[]; 9 (ä): ä PMID29086109show ga Drug-like ligands obtained from protein?ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings. For each ligand, the resulting conformer pool was examined for the presence of the bioactive (crystal pose-like) conformation. Similarity of conformers toward the crystal-pose was quantified as the best achievable root mean squared deviation (RMSD, heavy atoms only). Analyzing the conformer pools generated by various force fields revealed only small differences in the likelihood of finding a crystal pose-like conformation. However, employing different solvents in the conformational search was found to be very important for achieving RMSDs below 1.0 Å. The best statistical values of likelihood were observed with a recently released force field covering a large portion of dihedral angles occurring in drug-like compounds in combination with the water as solvent. In order to enable computational chemists and modelers to efficiently use available software tools, we have additionally performed several focused analyses on ligands, grouped according to descriptors most relevant for the rational drug design.Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0216-0) contains supplementary material, which is available to authorized users. äSearching for bioactive conformations of drug-like ligands with curren(epmc).pdf DeepDyve Pubget Overpricing