Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
- Autores
- Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román
- Año de publicación
- 2016
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.
Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina - Materia
-
CORRELATION AND LOGIC SOFTWARE
ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE
PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
REPLACEMENT METHOD
SOIL SORPTION COEFFICIENT - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/60566
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oai:ri.conicet.gov.ar:11336/60566 |
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CONICETDig |
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3498 |
network_name_str |
CONICET Digital (CONICET) |
spelling |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compoundsAranda, José FranciscoGarro Martinez, Juan CeferinoCastro, Eduardo AlbertoDuchowicz, Pablo RománCORRELATION AND LOGIC SOFTWAREESTIMATION PROGRAM INTERFACE SUITE SOFTWAREPHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWAREQUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPSREPLACEMENT METHODSOIL SORPTION COEFFICIENThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaMolecular Diversity Preservation International2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/60566Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-91422-0067CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/17/8/1247info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:21:56Zoai:ri.conicet.gov.ar:11336/60566instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:21:56.574CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
title |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
spellingShingle |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds Aranda, José Francisco CORRELATION AND LOGIC SOFTWARE ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS REPLACEMENT METHOD SOIL SORPTION COEFFICIENT |
title_short |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
title_full |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
title_fullStr |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
title_full_unstemmed |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
title_sort |
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds |
dc.creator.none.fl_str_mv |
Aranda, José Francisco Garro Martinez, Juan Ceferino Castro, Eduardo Alberto Duchowicz, Pablo Román |
author |
Aranda, José Francisco |
author_facet |
Aranda, José Francisco Garro Martinez, Juan Ceferino Castro, Eduardo Alberto Duchowicz, Pablo Román |
author_role |
author |
author2 |
Garro Martinez, Juan Ceferino Castro, Eduardo Alberto Duchowicz, Pablo Román |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
CORRELATION AND LOGIC SOFTWARE ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS REPLACEMENT METHOD SOIL SORPTION COEFFICIENT |
topic |
CORRELATION AND LOGIC SOFTWARE ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS REPLACEMENT METHOD SOIL SORPTION COEFFICIENT |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors. Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina |
description |
We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-08 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/60566 Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-9 1422-0067 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/60566 |
identifier_str_mv |
Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-9 1422-0067 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247 info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/17/8/1247 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Molecular Diversity Preservation International |
publisher.none.fl_str_mv |
Molecular Diversity Preservation International |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844614209606778880 |
score |
13.070432 |