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

Karel Nesmerak; Andrey A. Toropov; Alla P. Toropova

doi:10.1007/s11224-013-0293-2

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

Karel Nesmerak, Andrey A. Toropov, Alla P. Toropova

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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	https://doi.org/10.1007/s11224-013-0293-2
Publication status	Published - Feb 2014

Keywords

CORAL software
QSPR
Retention factor
SMILES

ASJC Scopus subject areas

Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/s11224-013-0293-2

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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.",

keywords = "CORAL software, QSPR, Retention factor, SMILES",

author = "Karel Nesmerak and Toropov, {Andrey A.} and Toropova, {Alla P.}",

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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

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VL - 25

SP - 311

EP - 317

JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

IS - 1

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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