"3"^^ . . . . "SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles"@en . "RIV/00216208:11310/14:10172670!RIV15-MSM-11310___" . "11310" . . . "45445" . "SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles" . "[EFB0C75DE3B9]" . "Toropov, Andrey A." . . "25" . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "RIV/00216208:11310/14:10172670" . . "Structural Chemistry" . "Retention factor; CORAL software; SMILES; QSPR"@en . "SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles"@en . "Toropova, Alla P." . . "1040-0400" . . . "The CORAL software (http://www.insilico.eu/coral) was used to build up the Simpli\uFB01ed Molecular Input Line Entry System-based quantitative structure-property relationship (QSPR) for the retention characteristics of 1-phenyl-5-benzylsulfanyltetrazoles. The QSPRs developed are one-variable models based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the endpoint) of the model are discussed."@en . "SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles" . "I, Z(MSM0021620857)" . "1" . . . "The CORAL software (http://www.insilico.eu/coral) was used to build up the Simpli\uFB01ed Molecular Input Line Entry System-based quantitative structure-property relationship (QSPR) for the retention characteristics of 1-phenyl-5-benzylsulfanyltetrazoles. The QSPRs developed are one-variable models based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the endpoint) of the model are discussed." . "Nesm\u011Br\u00E1k, Karel" . "000330986400031" . . "10.1007/s11224-013-0293-2" . . "7"^^ . "1"^^ . .