Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants
Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relationships were computed on the basis of Labeled Hydr...
Guardado en:
| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2003
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/36732 http://www.mdpi.com/1422-0067/4/5/272 |
| Aporte de: |
| id |
I19-R120-10915-36732 |
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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 50% population growth inhibition aliphatic compound haloalcohol Correlation Weights of Local Graph Invariants Photobacterium labeled hydrogen-filled graphs Quantitative Structure-Activity Relationships Vibrio fischeri QSAR |
| spellingShingle |
Ciencias Exactas 50% population growth inhibition aliphatic compound haloalcohol Correlation Weights of Local Graph Invariants Photobacterium labeled hydrogen-filled graphs Quantitative Structure-Activity Relationships Vibrio fischeri QSAR Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| topic_facet |
Ciencias Exactas 50% population growth inhibition aliphatic compound haloalcohol Correlation Weights of Local Graph Invariants Photobacterium labeled hydrogen-filled graphs Quantitative Structure-Activity Relationships Vibrio fischeri QSAR |
| description |
Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relationships were computed on the basis of Labeled Hydrogen- Filled Graphs and correlation weights were obtained by an optimization to render as large as possible correlation coefficients between log(IGC 50<SUB>-1</SUB>) and descriptors calculated with correlation weights. Morgan extended connectivity indices of zero, first, and second orders, paths of lengths two and three and valence shells of second and third ranges have been tested as local invariants of the Labeled Hydrogen-Filled Graphs. The best quantitative relationship obtained from the optimization of correlation weights is that one based on the valence shell of range two. First, second, and third order fitting equations were determined and statistical results are better than other similar data for the same molecular set. |
| format |
Articulo Articulo |
| author |
Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. |
| author_facet |
Toropov, Andrey A. Duchowicz, Pablo Román Castro, Eduardo A. |
| author_sort |
Toropov, Andrey A. |
| title |
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| title_short |
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| title_full |
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| title_fullStr |
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| title_full_unstemmed |
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants |
| title_sort |
structure-toxicity relationships for aliphatic compounds based on correlation weighting of local graph invariants |
| publishDate |
2003 |
| url |
http://sedici.unlp.edu.ar/handle/10915/36732 http://www.mdpi.com/1422-0067/4/5/272 |
| work_keys_str_mv |
AT toropovandreya structuretoxicityrelationshipsforaliphaticcompoundsbasedoncorrelationweightingoflocalgraphinvariants AT duchowiczpabloroman structuretoxicityrelationshipsforaliphaticcompoundsbasedoncorrelationweightingoflocalgraphinvariants AT castroeduardoa structuretoxicityrelationshipsforaliphaticcompoundsbasedoncorrelationweightingoflocalgraphinvariants |
| bdutipo_str |
Repositorios |
| _version_ |
1764820472037376000 |