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SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10172670" target="_blank" >RIV/00216208:11310/14:10172670 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1007/s11224-013-0293-2" target="_blank" >http://dx.doi.org/10.1007/s11224-013-0293-2</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s11224-013-0293-2" target="_blank" >10.1007/s11224-013-0293-2</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

  • Original language description

    The CORAL software (http://www.insilico.eu/coral) was used to build up the Simpli?ed Molecular Input Line Entry System-based quantitative structure-property relationship (QSPR) for the retention characteristics of 1-phenyl-5-benzylsulfanyltetrazoles. TheQSPRs 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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CB - Analytical chemistry, separation

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2014

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Structural Chemistry

  • ISSN

    1040-0400

  • e-ISSN

  • Volume of the periodical

    25

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

    311-317

  • UT code for WoS article

    000330986400031

  • EID of the result in the Scopus database