منابع مشابه
Evolution of Multivariate Image Analysis in QSAR: The Case for a Neglected Disease
Multivariate Image Analysis applied in Quantitative Structure-Activity Relationship (MIA-QSAR) is a simple method to achieve, at least in a variety of examples, QSAR models with predictive abilities comparable to those of sophisticated tridimensional methodologies. MIA-QSAR is based on the correlation between properties (e.g. biological activities) and chemical descriptors, which are pixels of ...
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Basic chemometric methods for making empirical regression models for QSPR/QSAR are briefly described from a user's point of view. Emphasis is given to PLS regression, simple variable selection and a careful and cautious evaluation of the performance of PLS models by repeated double cross validation (rdCV). A demonstration example is worked out for QSPR models that predict gas chromatographic re...
متن کاملLQTA-QSAR: A New 4D-QSAR Methodology
A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each grid point considering probes and all aligned ...
متن کامل2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors
Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine (SVM) classifier combined with the feature...
متن کاملQSAR workbench: automating QSAR modeling to drive compound design
We describe the QSAR Workbench, a system for the building and analysis of QSAR models. The system is built around the Pipeline Pilot workflow tool and provides access to a variety of model building algorithms for both continuous and categorical data. Traditionally models are built on a one by one basis and fully exploring the model space of algorithms and descriptor subsets is a time consuming ...
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ژورنال
عنوان ژورنال: Journal of the Brazilian Chemical Society
سال: 2002
ISSN: 0103-5053
DOI: 10.1590/s0103-50532002000600004