Application of a novel ranking approach in QSPR-QSAR
- Autores
- Duchowicz, Pablo Román; Castro, Eduardo Alberto; Fernández, Francisco Marcelo
- Año de publicación
- 2006
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Química
Partial Order Ranking
QSPR-QSAR
molecular descriptor
normal boiling point - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/139006
Ver los metadatos del registro completo
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Application of a novel ranking approach in QSPR-QSARDuchowicz, Pablo RománCastro, Eduardo AlbertoFernández, Francisco MarceloFísicaQuímicaPartial Order RankingQSPR-QSARmolecular descriptornormal boiling pointIn this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf620-636http://sedici.unlp.edu.ar/handle/10915/139006enginfo:eu-repo/semantics/altIdentifier/issn/0259-9791info:eu-repo/semantics/altIdentifier/issn/1572-8897info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-006-9214-6info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:03:58Zoai:sedici.unlp.edu.ar:10915/139006Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:03:58.75SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Application of a novel ranking approach in QSPR-QSAR |
| title |
Application of a novel ranking approach in QSPR-QSAR |
| spellingShingle |
Application of a novel ranking approach in QSPR-QSAR Duchowicz, Pablo Román Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point |
| title_short |
Application of a novel ranking approach in QSPR-QSAR |
| title_full |
Application of a novel ranking approach in QSPR-QSAR |
| title_fullStr |
Application of a novel ranking approach in QSPR-QSAR |
| title_full_unstemmed |
Application of a novel ranking approach in QSPR-QSAR |
| title_sort |
Application of a novel ranking approach in QSPR-QSAR |
| dc.creator.none.fl_str_mv |
Duchowicz, Pablo Román Castro, Eduardo Alberto Fernández, Francisco Marcelo |
| author |
Duchowicz, Pablo Román |
| author_facet |
Duchowicz, Pablo Román Castro, Eduardo Alberto Fernández, Francisco Marcelo |
| author_role |
author |
| author2 |
Castro, Eduardo Alberto Fernández, Francisco Marcelo |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point |
| topic |
Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point |
| dc.description.none.fl_txt_mv |
In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules. |
| publishDate |
2006 |
| dc.date.none.fl_str_mv |
2006 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/139006 |
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eng |
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eng |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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openAccess |
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http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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application/pdf 620-636 |
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