An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000701177 |
Resumo: | This paper proposes an active search method aimed at finding objects with optimal or near-optimal y-property values, on the basis of x-variables obtained by indirect, less costly methods. The proposed method progresses in a sequential manner, starting from a small subset of objects with known y-values. At each iteration, the K-nearest neighbour regression technique is employed to obtain estimates ŷ for the objects with unknown y-values. The object with best ŷ value is then subjected to a direct analysis procedure for evaluation of the y-property. Examples are presented with simulated data, as well as actual quantitative structure-activity relationship (QSAR) and near-infrared (NIR) spectrometry datasets. The QSAR and NIR case studies involve the search for maximal antidepressant activity in a set of arylpiperazine compounds and maximal pulp yield in a set of eucalyptus wood samples, respectively. In all these cases, the active search yielded results closer to the maximal y-value compared to the classical Kennard-Stone algorithm for object selection. |
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Journal of the Brazilian Chemical Society (Online) |
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An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Setoptimizationquantitative structure-activity relationshipantidepressant compoundsnear-infrared spectrometryeucalyptus pulp yieldThis paper proposes an active search method aimed at finding objects with optimal or near-optimal y-property values, on the basis of x-variables obtained by indirect, less costly methods. The proposed method progresses in a sequential manner, starting from a small subset of objects with known y-values. At each iteration, the K-nearest neighbour regression technique is employed to obtain estimates ŷ for the objects with unknown y-values. The object with best ŷ value is then subjected to a direct analysis procedure for evaluation of the y-property. Examples are presented with simulated data, as well as actual quantitative structure-activity relationship (QSAR) and near-infrared (NIR) spectrometry datasets. The QSAR and NIR case studies involve the search for maximal antidepressant activity in a set of arylpiperazine compounds and maximal pulp yield in a set of eucalyptus wood samples, respectively. In all these cases, the active search yielded results closer to the maximal y-value compared to the classical Kennard-Stone algorithm for object selection.Sociedade Brasileira de Química2016-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000701177Journal of the Brazilian Chemical Society v.27 n.7 2016reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20160014info:eu-repo/semantics/openAccessMatta,Cláudia E. daPaiva,Henrique M.Galvão,Roberto K. H.Araújo,Mário C. U.Soares,Sófacles F. C.Weber,Karen C.Pinto,Luiz A.eng2016-07-26T00:00:00Zoai:scielo:S0103-50532016000701177Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2016-07-26T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
title |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
spellingShingle |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set Matta,Cláudia E. da optimization quantitative structure-activity relationship antidepressant compounds near-infrared spectrometry eucalyptus pulp yield |
title_short |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
title_full |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
title_fullStr |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
title_full_unstemmed |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
title_sort |
An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set |
author |
Matta,Cláudia E. da |
author_facet |
Matta,Cláudia E. da Paiva,Henrique M. Galvão,Roberto K. H. Araújo,Mário C. U. Soares,Sófacles F. C. Weber,Karen C. Pinto,Luiz A. |
author_role |
author |
author2 |
Paiva,Henrique M. Galvão,Roberto K. H. Araújo,Mário C. U. Soares,Sófacles F. C. Weber,Karen C. Pinto,Luiz A. |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Matta,Cláudia E. da Paiva,Henrique M. Galvão,Roberto K. H. Araújo,Mário C. U. Soares,Sófacles F. C. Weber,Karen C. Pinto,Luiz A. |
dc.subject.por.fl_str_mv |
optimization quantitative structure-activity relationship antidepressant compounds near-infrared spectrometry eucalyptus pulp yield |
topic |
optimization quantitative structure-activity relationship antidepressant compounds near-infrared spectrometry eucalyptus pulp yield |
description |
This paper proposes an active search method aimed at finding objects with optimal or near-optimal y-property values, on the basis of x-variables obtained by indirect, less costly methods. The proposed method progresses in a sequential manner, starting from a small subset of objects with known y-values. At each iteration, the K-nearest neighbour regression technique is employed to obtain estimates ŷ for the objects with unknown y-values. The object with best ŷ value is then subjected to a direct analysis procedure for evaluation of the y-property. Examples are presented with simulated data, as well as actual quantitative structure-activity relationship (QSAR) and near-infrared (NIR) spectrometry datasets. The QSAR and NIR case studies involve the search for maximal antidepressant activity in a set of arylpiperazine compounds and maximal pulp yield in a set of eucalyptus wood samples, respectively. In all these cases, the active search yielded results closer to the maximal y-value compared to the classical Kennard-Stone algorithm for object selection. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-06-01 |
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=S0103-50532016000701177 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000701177 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0103-5053.20160014 |
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 |
Journal of the Brazilian Chemical Society v.27 n.7 2016 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318178649505792 |