| dc.creator | Duchowicz, Pablo Román | |
| dc.creator | Castro, Eduardo Alberto | |
| dc.creator | Fernández, Francisco Marcelo | |
| dc.date | 2006 | |
| dc.date | 2022-07-06T14:53:59Z | |
| dc.date.accessioned | 2023-07-15T04:44:08Z | |
| dc.date.available | 2023-07-15T04:44:08Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/139006 | |
| dc.identifier | issn:0259-9791 | |
| dc.identifier | issn:1572-8897 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7470685 | |
| dc.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. | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.format | application/pdf | |
| dc.format | 620-636 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by/4.0/ | |
| dc.rights | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
| dc.subject | Física | |
| dc.subject | Química | |
| dc.subject | Partial Order Ranking | |
| dc.subject | QSPR-QSAR | |
| dc.subject | molecular descriptor | |
| dc.subject | normal boiling point | |
| dc.title | Application of a novel ranking approach in QSPR-QSAR | |
| dc.type | Articulo | |
| dc.type | Articulo | |
