QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR

AUTOR(ES)

Martins, João Paulo A., Ferreira, Márcia M. C.

FONTE

Quím. Nova

DATA DE PUBLICAÇÃO

2013

RESUMO

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 lqta.iqm.unicamp.br.

Documentos Relacionados

• Implementação e análise de um pacote computacional para identificação de sistemas lineares multivariáveis
• Agent-based modeling: A revolution?
• Modelagem MIA-QSAR de inibidores de acetilcolinesterase= : MIA-QSAR modeling of inhibitors actylcholinesterase
• Um novo teste empírico para modelos teóricos de precificação
• Avaliação do desempenho do modelo CLIGEN em gerar dados climáticos para modelos hidrológicos e agronômicos