MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2
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Publication Date: | 2011 |
Other Authors: | , , , , |
Format: | Article |
Language: | eng |
Source: | Repositório Institucional da UFLA |
Download full: | http://www.sciencedirect.com/science/article/pii/S016974391100133X http://repositorio.ufla.br/jspui/handle/1/4767 |
Summary: | Multivariate image analysis applied to quantitative structure–property relationship (MIA-QSPR) has shown to be a useful tool to model the biochemical properties of a series of drug-like compounds. However, drawing and alignment of two-dimensional structures (the images) are usually performed manually, resulting in a few imperfections. Selection of descriptors, which are in fact pixels of images, can minimize such effects; also, it enables selection of those variables which indeed explains the variance in the activities block. Therefore, in order to obtain more parsimonious, predictive models, interval PLS (iPLS), genetic algorithm (GA), and ordered predictors selection (OPS) were applied to select appropriate MIA descriptors to model kinetic constants, namely substrate cleavage rate (k cat ) and Michaelis (K m ) constants, which correlate to the bioactivities of peptides against Dengue type 2 (DEN-2). The models built were used to predict k cat and K m of new proposed peptides, which are miscellany of substructures of the most promising peptides experimentally tested elsewhere. |
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MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2Dengue tipo 2PeptidesGenetic algorithmInterval PLSOrdered predictor selectionDengue type 2Multivariate image analysis applied to quantitative structure–property relationship (MIA-QSPR) has shown to be a useful tool to model the biochemical properties of a series of drug-like compounds. However, drawing and alignment of two-dimensional structures (the images) are usually performed manually, resulting in a few imperfections. Selection of descriptors, which are in fact pixels of images, can minimize such effects; also, it enables selection of those variables which indeed explains the variance in the activities block. Therefore, in order to obtain more parsimonious, predictive models, interval PLS (iPLS), genetic algorithm (GA), and ordered predictors selection (OPS) were applied to select appropriate MIA descriptors to model kinetic constants, namely substrate cleavage rate (k cat ) and Michaelis (K m ) constants, which correlate to the bioactivities of peptides against Dengue type 2 (DEN-2). The models built were used to predict k cat and K m of new proposed peptides, which are miscellany of substructures of the most promising peptides experimentally tested elsewhere.Chemometrics Society2014-12-04T16:38:25Z2014-12-04T16:38:25Z2011-06-28info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleSILLA, J. M. et al. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2. Chemometrics and Intelligent Laboratory Systems, Barcelona, v. 108, n. 2, p. 146-149, Oct. 2011.http://www.sciencedirect.com/science/article/pii/S016974391100133Xhttp://repositorio.ufla.br/jspui/handle/1/4767Chemometrics and Intelligent Laboratory Systemsreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLASilla, Josué M.Nunes, Cleiton A.Cormanich, Rodrigo A.Guerreiro, Mário C.Ramalho, Teodorico C.Freitas, Matheus P.info:eu-repo/semantics/openAccesseng2014-12-04T16:38:25Zoai:localhost:1/4767Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2014-12-04T16:38:25Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false |
dc.title.none.fl_str_mv |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
title |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
spellingShingle |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 Silla, Josué M. Dengue tipo 2 Peptides Genetic algorithm Interval PLS Ordered predictor selection Dengue type 2 |
title_short |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
title_full |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
title_fullStr |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
title_full_unstemmed |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
title_sort |
MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2 |
author |
Silla, Josué M. |
author_facet |
Silla, Josué M. Nunes, Cleiton A. Cormanich, Rodrigo A. Guerreiro, Mário C. Ramalho, Teodorico C. Freitas, Matheus P. |
author_role |
author |
author2 |
Nunes, Cleiton A. Cormanich, Rodrigo A. Guerreiro, Mário C. Ramalho, Teodorico C. Freitas, Matheus P. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Silla, Josué M. Nunes, Cleiton A. Cormanich, Rodrigo A. Guerreiro, Mário C. Ramalho, Teodorico C. Freitas, Matheus P. |
dc.subject.por.fl_str_mv |
Dengue tipo 2 Peptides Genetic algorithm Interval PLS Ordered predictor selection Dengue type 2 |
topic |
Dengue tipo 2 Peptides Genetic algorithm Interval PLS Ordered predictor selection Dengue type 2 |
description |
Multivariate image analysis applied to quantitative structure–property relationship (MIA-QSPR) has shown to be a useful tool to model the biochemical properties of a series of drug-like compounds. However, drawing and alignment of two-dimensional structures (the images) are usually performed manually, resulting in a few imperfections. Selection of descriptors, which are in fact pixels of images, can minimize such effects; also, it enables selection of those variables which indeed explains the variance in the activities block. Therefore, in order to obtain more parsimonious, predictive models, interval PLS (iPLS), genetic algorithm (GA), and ordered predictors selection (OPS) were applied to select appropriate MIA descriptors to model kinetic constants, namely substrate cleavage rate (k cat ) and Michaelis (K m ) constants, which correlate to the bioactivities of peptides against Dengue type 2 (DEN-2). The models built were used to predict k cat and K m of new proposed peptides, which are miscellany of substructures of the most promising peptides experimentally tested elsewhere. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-06-28 2014-12-04T16:38:25Z 2014-12-04T16:38:25Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
SILLA, J. M. et al. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2. Chemometrics and Intelligent Laboratory Systems, Barcelona, v. 108, n. 2, p. 146-149, Oct. 2011. http://www.sciencedirect.com/science/article/pii/S016974391100133X http://repositorio.ufla.br/jspui/handle/1/4767 |
identifier_str_mv |
SILLA, J. M. et al. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2. Chemometrics and Intelligent Laboratory Systems, Barcelona, v. 108, n. 2, p. 146-149, Oct. 2011. |
url |
http://www.sciencedirect.com/science/article/pii/S016974391100133X http://repositorio.ufla.br/jspui/handle/1/4767 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Chemometrics Society |
publisher.none.fl_str_mv |
Chemometrics Society |
dc.source.none.fl_str_mv |
Chemometrics and Intelligent Laboratory Systems reponame:Repositório Institucional da UFLA instname:Universidade Federal de Lavras (UFLA) instacron:UFLA |
instname_str |
Universidade Federal de Lavras (UFLA) |
instacron_str |
UFLA |
institution |
UFLA |
reponame_str |
Repositório Institucional da UFLA |
collection |
Repositório Institucional da UFLA |
repository.name.fl_str_mv |
Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA) |
repository.mail.fl_str_mv |
nivaldo@ufla.br || repositorio.biblioteca@ufla.br |
_version_ |
1784550034542428160 |