Getting past diversity in assessing virtual library designs
Autor(a) principal: | |
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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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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 |
format |
article |
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) 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 |
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1750318164969783296 |