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Assessing the reliability of a QSAR model's predictions

scientific article published on 01 June 2005

Automated chemical structure analysis of organic molecules with a molecular structure generator and pattern recognition techniques

artículo científico publicado en 1975

Classification of diverse organic compounds that induce chromosomal aberrations in Chinese hamster cells

artículo científico publicado en 2003

Determining the Validity of a QSAR Model ? A Classification Approach

Determining the validity of a QSAR model--a classification approach

artículo científico publicado en 2005

Development and use of hydrophobic surface area (HSA) descriptors for computer-assisted quantitative structure-activity and structure-property relationship studies

scientific article published on 01 May 2004

Development of QSAR Models to Predict and Interpret the Biological Activity of Artemisinin Analogues

article

Development of QSAR models to predict and interpret the biological activity of artemisinin analogues

artículo científico publicado en 2004

Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors

artículo científico publicado en 2004

Development of quantitative structure-activity relationship and classification models for a set of carbonic anhydrase inhibitors

artículo científico publicado en 2002

Generation of QSAR sets with a self-organizing map.

artículo científico publicado en 2004

Interpreting computational neural network QSAR models: a measure of descriptor importance

artículo científico publicado en 2005

Interpreting computational neural network quantitative structure-activity relationship models: a detailed interpretation of the weights and biases

artículo científico publicado en 2005

Local lazy regression: making use of the neighborhood to improve QSAR predictions

artículo científico publicado en 2006

Predicting the genotoxicity of polycyclic aromatic compounds from molecular structure with different classifiers

artículo científico publicado en 2003

Predicting the genotoxicity of secondary and aromatic amines using data subsetting to generate a model ensemble

artículo científico publicado en 2003

Predicting the genotoxicity of thiophene derivatives from molecular structure

artículo científico publicado en 2003

Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis

artículo científico publicado en 2003

Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks

artículo científico publicado en 2002

Prediction of peptide ion collision cross sections from topological molecular structure and amino acid parameters

artículo científico publicado en 2002

Probabilistic neural network multiple classifier system for predicting the genotoxicity of quinolone and quinoline derivatives

artículo científico publicado en 2005

QSAR and classification of murine and human soluble epoxide hydrolase inhibition by urea-like compounds

artículo científico publicado en 2003

QSAR/QSPR studies using probabilistic neural networks and generalized regression neural networks

artículo científico publicado en 2002

R-NN curves: an intuitive approach to outlier detection using a distance based method

artículo científico publicado en 2006

Scalable partitioning and exploration of chemical spaces using geometric hashing.

artículo científico publicado en 2006

Lista de obras de

Assessing the reliability of a QSAR model's predictions

Automated chemical structure analysis of organic molecules with a molecular structure generator and pattern recognition techniques

Classification of diverse organic compounds that induce chromosomal aberrations in Chinese hamster cells

Determining the Validity of a QSAR Model ? A Classification Approach

Determining the validity of a QSAR model--a classification approach

Development and use of hydrophobic surface area (HSA) descriptors for computer-assisted quantitative structure-activity and structure-property relationship studies

Development of QSAR Models to Predict and Interpret the Biological Activity of Artemisinin Analogues

Development of QSAR models to predict and interpret the biological activity of artemisinin analogues

Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors

Development of quantitative structure-activity relationship and classification models for a set of carbonic anhydrase inhibitors

Generation of QSAR sets with a self-organizing map.

Interpreting computational neural network QSAR models: a measure of descriptor importance

Interpreting computational neural network quantitative structure-activity relationship models: a detailed interpretation of the weights and biases

Local lazy regression: making use of the neighborhood to improve QSAR predictions

Predicting the genotoxicity of polycyclic aromatic compounds from molecular structure with different classifiers

Predicting the genotoxicity of secondary and aromatic amines using data subsetting to generate a model ensemble

Predicting the genotoxicity of thiophene derivatives from molecular structure

Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis

Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks

Prediction of peptide ion collision cross sections from topological molecular structure and amino acid parameters

Probabilistic neural network multiple classifier system for predicting the genotoxicity of quinolone and quinoline derivatives

QSAR and classification of murine and human soluble epoxide hydrolase inhibition by urea-like compounds

QSAR/QSPR studies using probabilistic neural networks and generalized regression neural networks

R-NN curves: an intuitive approach to outlier detection using a distance based method

Scalable partitioning and exploration of chemical spaces using geometric hashing.