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Medicinal chemistry / Pharmacology / Mathematical chemistry / Computational chemistry / Quantitative structure–activity relationship / Molecular descriptor / Topological index / Cross-validation / Applicability Domain / Chemistry / Cheminformatics / Science


Mutagenesis vol. 19 no. 5 pp[removed], 2004 doi:[removed]mutage/geh043 Three new consensus QSAR models for the prediction of Ames genotoxicity
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City

Jefferson / Tewksbury / Quincy / /

Company

Analyse-It Software Ltd / ChemSilico LLC / Weida Tong4 ChemSilico LLC / Tennant / Ames / Accelrys Inc. / /

Country

United States / /

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Facility

Virginia Commonwealth University / National Library of Medicine’s Toxicology Data Network / University of North Carolina / Chapel Hill / Eastern Nazarene College / Hall et al. / /

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IndustryTerm

chemical substructures / networks / lico software / polycyclic aromatic ring systems / tree-based classifica tion algorithm / sphere exclusion algorithm / chemical compounds / Expert systems / pharmaceuticals / genetic algorithm / Structural and chemical diversity / chemical sub structures / back-propagation neural network / chemical entities / Rule-based systems / optimized minimum energy conformation / overall algorithm / chemical agents / chemical structure / stochastic search / learning algorithm / learning algorithms / phylogenetic tree-like algorithm / /

MarketIndex

set 10 / /

NaturalFeature

Decision Forest / /

Organization

Virginia Commonwealth University / UK Environmental Mutagen Society / Department of Chemistry / School of Pharmacy / Division of Medicinal Chemistry and Natural Products / National Center for Toxicological Research / University of North Carolina / Chapel Hill / Eastern Nazarene College / Division of Biometry and Risk Assessment / /

Person

Amine / Bush / ANN DF / Marc Parham / /

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Position

kNN QSAR model / Model development starts / Model development Model / King / model development process / Model / representative / model kNN model / model development the same set / /

ProvinceOrState

Virginia / Alaska / North Carolina / Massachusetts / /

Technology

expert system / tree-based classifica tion algorithm / Molecular Modeling / overall algorithm / genetic algorithm / three modeling algorithms / learning algorithm / neural network / sphere exclusion algorithm / learning algorithms / phylogenetic tree-like algorithm / /

URL

http /

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