A Priori Molecular Descriptors In Qsar: A Case Of Hiv-1 Protease Inhibitors. I. The Chemometric Approach.

dc.creatorKiralj, Rudolf
dc.creatorFerreira, Márcia M C
dc.date2003-Mar
dc.date2015-11-27T12:52:04Z
dc.date2015-11-27T12:52:04Z
dc.date.accessioned2018-03-29T00:57:21Z
dc.date.available2018-03-29T00:57:21Z
dc.identifierJournal Of Molecular Graphics & Modelling. v. 21, n. 5, p. 435-48, 2003-Mar.
dc.identifier1093-3263
dc.identifier
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/12543139
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/195359
dc.identifier12543139
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1295592
dc.descriptionA quantitative structure-activity relationship (QSAR) study on 48 peptidic HIV-1 protease inhibitors was performed. Fourteen a priori molecular descriptors were used to build QSAR models. Hierarchical cluster analysis (HCA), principal component analysis (PCA) and partial least squares (PLS) regression were employed. PLS models with 32/16 (model I) and 48/0 (model II) molecules in the training/external validation set were constructed. The a priori molecular descriptors were related to two energetic variables using PLS. HCA and PCA on data from model II classified the inhibitors as slightly, moderately and highly active; three principal components, the chemical nature of which has been highlighted, are enough to describe the enzyme-inhibitor binding. Model I (r(2)=0.91, q(2)=0.84) is comparable to literature models obtained by various QSAR softwares, which justified the use of a priori descriptors.
dc.description21
dc.description435-48
dc.languageeng
dc.relationJournal Of Molecular Graphics & Modelling
dc.relationJ. Mol. Graph. Model.
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectComputer Simulation
dc.subjectHiv Protease Inhibitors
dc.subjectMolecular Structure
dc.subjectQuantitative Structure-activity Relationship
dc.subjectStatistics As Topic
dc.titleA Priori Molecular Descriptors In Qsar: A Case Of Hiv-1 Protease Inhibitors. I. The Chemometric Approach.
dc.typeArtículos de revistas


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