Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition
- Autores
- Prieto, Julián José; Talevi, Alan; Bruno Blanch, Luis Enrique
- Año de publicación
- 2006
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- We have performed virtual screening to identify new lead trypanothione reductase inhibitor (TRI) compounds, enzyme present in Tripanozoma cruzi, 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.
Facultad de Ciencias Exactas - Materia
-
Ciencias Exactas
Medicina
Linear Discriminant Analysis
virtual screening
trypanothione reductase inhibitor
Trypanosoma cruzi
Chagas disease - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/131964
Ver los metadatos del registro completo
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Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibitionPrieto, Julián JoséTalevi, AlanBruno Blanch, Luis EnriqueCiencias ExactasMedicinaLinear Discriminant Analysisvirtual screeningtrypanothione reductase inhibitorTrypanosoma cruziChagas diseaseWe 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.Facultad de Ciencias Exactas2006-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf361-375http://sedici.unlp.edu.ar/handle/10915/131964enginfo:eu-repo/semantics/altIdentifier/issn/1381-1991info:eu-repo/semantics/altIdentifier/issn/1573-501Xinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s11030-006-9044-2info:eu-repo/semantics/altIdentifier/pmid/17031538info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:26Zoai:sedici.unlp.edu.ar:10915/131964Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:27.038SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
title |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition |
spellingShingle |
Application of linear discriminant analysis in the virtual screening of antichagasic drugs through trypanothione reductase inhibition Prieto, Julián José Ciencias Exactas Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease |
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 |
dc.creator.none.fl_str_mv |
Prieto, Julián José Talevi, Alan Bruno Blanch, Luis Enrique |
author |
Prieto, Julián José |
author_facet |
Prieto, Julián José Talevi, Alan Bruno Blanch, Luis Enrique |
author_role |
author |
author2 |
Talevi, Alan Bruno Blanch, Luis Enrique |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Ciencias Exactas Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease |
topic |
Ciencias Exactas Medicina Linear Discriminant Analysis virtual screening trypanothione reductase inhibitor Trypanosoma cruzi Chagas disease |
dc.description.none.fl_txt_mv |
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. Facultad de Ciencias Exactas |
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. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-08 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/131964 |
url |
http://sedici.unlp.edu.ar/handle/10915/131964 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/1381-1991 info:eu-repo/semantics/altIdentifier/issn/1573-501X info:eu-repo/semantics/altIdentifier/doi/10.1007/s11030-006-9044-2 info:eu-repo/semantics/altIdentifier/pmid/17031538 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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application/pdf 361-375 |
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