Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition
We have performed virtual screening to identify new lead trypanothione reductase inhibitor (TRI) compounds, enzyme present in <i>Tripanozoma cruzi</i>, the agent responsible of Chagas disease. From a training set of 58 compounds, linear discriminant analysis (LDA) was performed using 2D...
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| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
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2006
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/131964 |
| Aporte de: |
| id |
I19-R120-10915-131964 |
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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 Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease |
| spellingShingle |
Ciencias Exactas Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease Prieto, Julián José Talevi, Alan Bruno Blanch, Luis Enrique Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| topic_facet |
Ciencias Exactas Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease |
| description |
We have performed virtual screening to identify new lead trypanothione reductase inhibitor (TRI) compounds, enzyme present in <i>Tripanozoma cruzi</i>, the agent responsible of Chagas disease. From a training set of 58 compounds, linear discriminant analysis (LDA) was performed using 2D and 3D descriptors as discriminating variables in order to find out which function of descriptors characterizes the active TRI. The values of the statistical parameters F - Snedecor and Wilk's λ for the discriminant function (DF) showed good statistical significance, as long as the rate of success in the prediction for both the training and the test set: 91.38% and 88.63%, in that order. Internal validation through the Leave — Group — Out methodology was performed with good results, assuring the stability of the DF. Afterwards, the DF was applied in virtual screening of 422,367 compounds. The optimum range of values of octanol — water partition coefficient for a compound to develop trypanothione reductase inhibition was applied as a second filtering criteria. 739 structurally heterogeneous drugs of the virtual library were selected as promissory TRI. |
| format |
Articulo Articulo |
| author |
Prieto, Julián José Talevi, Alan Bruno Blanch, Luis Enrique |
| author_facet |
Prieto, Julián José Talevi, Alan Bruno Blanch, Luis Enrique |
| author_sort |
Prieto, Julián José |
| title |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| title_short |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| title_full |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| title_fullStr |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| title_full_unstemmed |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| title_sort |
application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
| publishDate |
2006 |
| url |
http://sedici.unlp.edu.ar/handle/10915/131964 |
| work_keys_str_mv |
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Repositorios |
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