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dc.contributor.author
Alice, Juan Ignacio
dc.contributor.author
Bellera, Carolina Leticia
dc.contributor.author
Benítez, Diego
dc.contributor.author
Comini, Marcelo A.
dc.contributor.author
Duchowicz, Pablo Román
dc.contributor.author
Talevi, Alan
dc.date.available
2021-08-30T20:06:55Z
dc.date.issued
2021-07-15
dc.identifier.citation
Alice, Juan Ignacio; Bellera, Carolina Leticia; Benítez, Diego; Comini, Marcelo A.; Duchowicz, Pablo Román; et al.; Ensemble learning application to discover new trypanothione synthetase inhibitors; Springer; Molecular Diversity; 25; 15-7-2021; 1361-1373
dc.identifier.issn
1381-1991
dc.identifier.uri
http://hdl.handle.net/11336/139254
dc.description.abstract
Trypanosomatid-caused diseases are among the neglectedinfectious diseases with the highest disease burden, affecting about 27 millionpeople worldwide and, in particular, socio-economically vulnerable populations.Trypanothione synthetase (TryS) is considered one of the most attractive drugtargets within the thiol-polyamine metabolism of typanosomatids, being unique,essential and druggable. Here, we have compiled a dataset of 401 T. brucei TrySinhibitors that includes compounds with inhibitory data reported in theliterature, but also in-house acquired data. QSAR classifiers were derived andvalidated from such dataset, using publicly available and open-source software,thus assuring the portability of the obtained models. The performance androbustness of the resulting models were substantially improved through ensemblelearning. The performance of the individual models and the model ensembles wasfurther assessed through retrospective virtual screening campaigns. At last, asan application example, the chosen model-ensemble has been applied in aprospective virtual screening campaign on DrugBank 5.1.6 compound library. Allthe in-house scripts used in this study are available on request, whereas thedataset has been included as supplementary material.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ENSEMBLE LEARNING
dc.subject
MACHINE LEARNING
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QSAR
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TRYPANOSOMA CRUZI
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CHAGAS DISEASE
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TRYPANOTHIONE SYNTHETASE
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Ensemble learning application to discover new trypanothione synthetase inhibitors
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-08-13T16:48:26Z
dc.identifier.eissn
1573-501X
dc.journal.number
25
dc.journal.pagination
1361-1373
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Alice, Juan Ignacio. Universidad Nacional de La Plata. Facultad de Ciencas Exactas. Laboratorio de Investigación y Desarrollo de Bioactivos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.description.fil
Fil: Bellera, Carolina Leticia. Universidad Nacional de La Plata. Facultad de Ciencas Exactas. Laboratorio de Investigación y Desarrollo de Bioactivos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.description.fil
Fil: Benítez, Diego. Instituto Pasteur de Montevideo; Uruguay
dc.description.fil
Fil: Comini, Marcelo A.. Instituto Pasteur de Montevideo; Uruguay
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencas Exactas. Laboratorio de Investigación y Desarrollo de Bioactivos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.journal.title
Molecular Diversity
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s11030-021-10265-9
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/10.1007/s11030-021-10265-9
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