Special issue on flexible molecular descriptors
Molecular indices are characterized by fixed numerical values, which are independent of the physical chemistry property or/and biological activity considered. Once the bonding pattern of a molecule is defined they can then be computed. Contrarily, variable indices depend on the property/activity und...
Guardado en:
| Autores principales: | , |
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| Formato: | Articulo Contribucion a revista |
| Lenguaje: | Inglés |
| Publicado: |
2004
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/35118 http://www.mdpi.com/1420-3049/9/12/988 |
| Aporte de: |
| id |
I19-R120-10915-35118 |
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| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Ciencias Exactas Física biological activity molecule physical chemistry quantitative structure activity relation regression analysis |
| spellingShingle |
Ciencias Exactas Física biological activity molecule physical chemistry quantitative structure activity relation regression analysis Toropov, Andrey A. Castro, Eduardo A. Special issue on flexible molecular descriptors |
| topic_facet |
Ciencias Exactas Física biological activity molecule physical chemistry quantitative structure activity relation regression analysis |
| description |
Molecular indices are characterized by fixed numerical values, which are independent of the physical chemistry property or/and biological activity considered. Once the bonding pattern of a molecule is defined they can then be computed. Contrarily, variable indices depend on the property/activity under consideration. Thus, variable descriptors are functions instead of numerical data and they change during the regression analysis. This more general definition of molecular indices has offered a powerful tool for studies within the realm of QSAR/QSPR theory and it has enabled authors to surmount the so called “nightmare of molecular descriptors”. This drawback arises when one has to choose among a huge number of possibilities to assign a set of molecular descriptors to perform a given study. In fact, the optimization of molecular descriptors for the particular application makes it unnecessary to focus the attention on the choice of a particular set of indices and the efforts can then be directed towards the suitable search of the best mathematical algorithm to obtain the corresponding flexible descriptors.
<i>(Párrafo extraído del texto a modo de resumen)</i> |
| format |
Articulo Contribucion a revista |
| author |
Toropov, Andrey A. Castro, Eduardo A. |
| author_facet |
Toropov, Andrey A. Castro, Eduardo A. |
| author_sort |
Toropov, Andrey A. |
| title |
Special issue on flexible molecular descriptors |
| title_short |
Special issue on flexible molecular descriptors |
| title_full |
Special issue on flexible molecular descriptors |
| title_fullStr |
Special issue on flexible molecular descriptors |
| title_full_unstemmed |
Special issue on flexible molecular descriptors |
| title_sort |
special issue on flexible molecular descriptors |
| publishDate |
2004 |
| url |
http://sedici.unlp.edu.ar/handle/10915/35118 http://www.mdpi.com/1420-3049/9/12/988 |
| work_keys_str_mv |
AT toropovandreya specialissueonflexiblemoleculardescriptors AT castroeduardoa specialissueonflexiblemoleculardescriptors |
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Repositorios |
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1764820470860873731 |