QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR

Detalhes bibliográficos
Autor(a) principal: Martins,João Paulo A.
Data de Publicação: 2013
Outros Autores: Ferreira,Márcia M. C.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400013
Resumo: QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.
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spelling QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSARQSAR modelsOPS variable selectionoutlier detectionQSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.Sociedade Brasileira de Química2013-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400013Química Nova v.36 n.4 2013reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422013000400013info:eu-repo/semantics/openAccessMartins,João Paulo A.Ferreira,Márcia M. C.por2013-05-17T00:00:00Zoai:scielo:S0100-40422013000400013Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2013-05-17T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
title QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
spellingShingle QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
Martins,João Paulo A.
QSAR models
OPS variable selection
outlier detection
title_short QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
title_full QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
title_fullStr QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
title_full_unstemmed QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
title_sort QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
author Martins,João Paulo A.
author_facet Martins,João Paulo A.
Ferreira,Márcia M. C.
author_role author
author2 Ferreira,Márcia M. C.
author2_role author
dc.contributor.author.fl_str_mv Martins,João Paulo A.
Ferreira,Márcia M. C.
dc.subject.por.fl_str_mv QSAR models
OPS variable selection
outlier detection
topic QSAR models
OPS variable selection
outlier detection
description QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.
publishDate 2013
dc.date.none.fl_str_mv 2013-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400013
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400013
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422013000400013
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.36 n.4 2013
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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