Getting past diversity in assessing virtual library designs

Detalhes bibliográficos
Autor(a) principal: Clark,Robert D.
Data de Publicação: 2002
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=S0103-50532002000600009
Resumo: A great deal of effort is currently going into the design of combinatorial libraries. Published approaches are generally "optimal" in that each best satisfies the target objective function it employs. Relative efficiencies can be compared in such cases, but it is often difficult to compare libraries generated by different methods or even by different parameterizations of the same method. This is particularly true once it is appreciated that attributes other than molecular diversity are important. This paper will discuss several ways in which library designs can be meaningfully compared to one another, visually as well as numerically.
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spelling Getting past diversity in assessing virtual library designscombinatorial library designmolecular diversityrepresentativenessOptiSimdissimilarity selectionA great deal of effort is currently going into the design of combinatorial libraries. Published approaches are generally "optimal" in that each best satisfies the target objective function it employs. Relative efficiencies can be compared in such cases, but it is often difficult to compare libraries generated by different methods or even by different parameterizations of the same method. This is particularly true once it is appreciated that attributes other than molecular diversity are important. This paper will discuss several ways in which library designs can be meaningfully compared to one another, visually as well as numerically.Sociedade Brasileira de Química2002-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600009Journal of the Brazilian Chemical Society v.13 n.6 2002reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532002000600009info:eu-repo/semantics/openAccessClark,Robert D.eng2015-11-26T00:00:00Zoai:scielo:S0103-50532002000600009Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2015-11-26T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Getting past diversity in assessing virtual library designs
title Getting past diversity in assessing virtual library designs
spellingShingle Getting past diversity in assessing virtual library designs
Clark,Robert D.
combinatorial library design
molecular diversity
representativeness
OptiSim
dissimilarity selection
title_short Getting past diversity in assessing virtual library designs
title_full Getting past diversity in assessing virtual library designs
title_fullStr Getting past diversity in assessing virtual library designs
title_full_unstemmed Getting past diversity in assessing virtual library designs
title_sort Getting past diversity in assessing virtual library designs
author Clark,Robert D.
author_facet Clark,Robert D.
author_role author
dc.contributor.author.fl_str_mv Clark,Robert D.
dc.subject.por.fl_str_mv combinatorial library design
molecular diversity
representativeness
OptiSim
dissimilarity selection
topic combinatorial library design
molecular diversity
representativeness
OptiSim
dissimilarity selection
description A great deal of effort is currently going into the design of combinatorial libraries. Published approaches are generally "optimal" in that each best satisfies the target objective function it employs. Relative efficiencies can be compared in such cases, but it is often difficult to compare libraries generated by different methods or even by different parameterizations of the same method. This is particularly true once it is appreciated that attributes other than molecular diversity are important. This paper will discuss several ways in which library designs can be meaningfully compared to one another, visually as well as numerically.
publishDate 2002
dc.date.none.fl_str_mv 2002-11-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600009
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600009
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532002000600009
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.13 n.6 2002
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
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instname_str Sociedade Brasileira de Química (SBQ)
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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
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