About: SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles     Goto   Sponge   NotDistinct   Permalink

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Description
  • The CORAL software (http://www.insilico.eu/coral) was used to build up the Simplified 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.
  • The CORAL software (http://www.insilico.eu/coral) was used to build up the Simplified 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)
Title
  • SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
  • SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles (en)
skos:prefLabel
  • SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
  • SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles (en)
skos:notation
  • RIV/00216208:11310/14:10172670!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 45445
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11310/14:10172670
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Retention factor; CORAL software; SMILES; QSPR (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [EFB0C75DE3B9]
http://linked.open...i/riv/nazevZdroje
  • Structural Chemistry
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 25
http://linked.open...iv/tvurceVysledku
  • Nesměrák, Karel
  • Toropov, Andrey A.
  • Toropova, Alla P.
http://linked.open...ain/vavai/riv/wos
  • 000330986400031
http://linked.open...n/vavai/riv/zamer
issn
  • 1040-0400
number of pages
http://bibframe.org/vocab/doi
  • 10.1007/s11224-013-0293-2
http://localhost/t...ganizacniJednotka
  • 11310
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