Application of a novel ranking approach in QSPR-QSAR
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 cons...
| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2006
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/139006 |
| Aporte de: |
| id |
I19-R120-10915-139006 |
|---|---|
| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point |
| spellingShingle |
Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point Duchowicz, Pablo Román Castro, Eduardo Alberto Fernández, Francisco Marcelo Application of a novel ranking approach in QSPR-QSAR |
| topic_facet |
Física Química Partial Order Ranking QSPR-QSAR molecular descriptor normal boiling point |
| 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. |
| format |
Articulo Articulo |
| author |
Duchowicz, Pablo Román Castro, Eduardo Alberto Fernández, Francisco Marcelo |
| author_facet |
Duchowicz, Pablo Román Castro, Eduardo Alberto Fernández, Francisco Marcelo |
| author_sort |
Duchowicz, Pablo Román |
| title |
Application of a novel ranking approach in QSPR-QSAR |
| 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 |
| publishDate |
2006 |
| url |
http://sedici.unlp.edu.ar/handle/10915/139006 |
| work_keys_str_mv |
AT duchowiczpabloroman applicationofanovelrankingapproachinqsprqsar AT castroeduardoalberto applicationofanovelrankingapproachinqsprqsar AT fernandezfranciscomarcelo applicationofanovelrankingapproachinqsprqsar |
| bdutipo_str |
Repositorios |
| _version_ |
1764820458314661889 |