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Type: Artigo de periódico
Title: QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
Title Alternative: QSAR modeling: a new open source computational package to generate and validate QSAR models
Author: Martins, João Paulo A.
Ferreira, Márcia M. C.
Abstract: 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
Subject: QSAR models
OPS variable selection
outlier detection
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40422013000400013
Date Issue: 1-Jan-2013
Appears in Collections:Unicamp - Artigos e Outros Documentos

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