Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 311-317 |
| Number of pages | 7 |
| Journal | Structural Chemistry |
| Volume | 25 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Feb 2014 |
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Keywords
- CORAL software
- QSPR
- Retention factor
- SMILES
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles. / Nesmerak, Karel; Toropov, Andrey A.; Toropova, Alla P.
In: Structural Chemistry, Vol. 25, No. 1, 02.2014, p. 311-317.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
AU - Nesmerak, Karel
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
PY - 2014/2
Y1 - 2014/2
N2 - 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.
AB - 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.
KW - CORAL software
KW - QSPR
KW - Retention factor
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=84897596312&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84897596312&partnerID=8YFLogxK
U2 - 10.1007/s11224-013-0293-2
DO - 10.1007/s11224-013-0293-2
M3 - Article
AN - SCOPUS:84897596312
VL - 25
SP - 311
EP - 317
JO - Structural Chemistry
JF - Structural Chemistry
SN - 1040-0400
IS - 1
ER -