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Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2044-2058

2012

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Hazard of pharmaceuticals for aquatic environment: Prioritization by structural approaches and prediction of ecotoxicity

Environment international, 2016-10, Vol.95, p.131-143

2016

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QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

Journal of computational chemistry, 2013-09, Vol.34 (24), p.2121-2132

2013

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PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals

Environmental research, 2016-05, Vol.147, p.297-306

2016

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Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

Environmental science & technology, 2011-10, Vol.45 (19), p.8120-8128

2011

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A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

Journal of chemical information and modeling, 2016-06, Vol.56 (6), p.1127-1131

2016

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Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis

The Science of the total environment, 2014-02, Vol.470-471, p.1040-1046

2014

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Development of human biotransformation QSARs and application for PBT assessment refinement

Food and chemical toxicology, 2018-02, Vol.112, p.535-543

2018

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QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

Journal of computational chemistry, 2011-08, Vol.32 (11), p.2386-2396

2011

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Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2320-2335

2011

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Statistical external validation and consensus modeling: a QSPR case study for Koc prediction

Journal of molecular graphics & modelling, 2007-03, Vol.25 (6), p.755-766

2007

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External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals

Molecular informatics, 2014-04, Vol.33 (4), p.311-314

Gramatica, Paola

2014

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Classification and Virtual Screening of Androgen Receptor Antagonists

Journal of chemical information and modeling, 2010-05, Vol.50 (5), p.861-874

2010

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Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure

Environmental science & technology, 2007-04, Vol.41 (8), p.2833-2839

2007

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Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

Journal of chemical information and computer sciences, 2008-04, Vol.48 (4), p.766-784

2008

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Methods for Reliability and Uncertainty Assessment and for Applicability Evaluations of Classification- and Regression-Based QSARs

Environmental health perspectives, 2003-08, Vol.111 (10), p.1361-1375

2003

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Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)

Journal of chemical information and modeling, 2005-09, Vol.45 (5), p.1256-1266

2005

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Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods

Atmospheric environment (1994), 2014-05, Vol.88, p.212-218

2014

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS

Journal of computational chemistry, 2014-05, Vol.35 (13), p.1036-1044

2014

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importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

Molecular diversity, 2010-11, Vol.14 (4), p.687-696

2010

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Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships

Alternatives to laboratory animals, 2005, Vol.33 (2), p.155-173

2005

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On the development and validation of QSAR models

Methods in molecular biology (Clifton, N.J.), 2013, Vol.930, p.499

Gramatica, Paola

2013

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Joint algal toxicity of phenylurea herbicides is equally predictable by concentration addition and independent action

Environmental toxicology and chemistry, 2004-02, Vol.23 (2), p.258-264

2004

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Aquatic ecotoxicity of personal care products: QSAR models and ranking for prioritization and safer alternatives’ design

Green chemistry : an international journal and green chemistry resource : GC, 2016-01, Vol.18 (16), p.4393-4406

2016

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Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

Hazard of pharmaceuticals for aquatic environment: Prioritization by structural approaches and prediction of ecotoxicity

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals

Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis

Development of human biotransformation QSARs and application for PBT assessment refinement

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

Statistical external validation and consensus modeling: a QSPR case study for Koc prediction

External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals

Classification and Virtual Screening of Androgen Receptor Antagonists

Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

Methods for Reliability and Uncertainty Assessment and for Applicability Evaluations of Classification- and Regression-Based QSARs

Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)

Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS

importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships

On the development and validation of QSAR models

Joint algal toxicity of phenylurea herbicides is equally predictable by concentration addition and independent action

Aquatic ecotoxicity of personal care products: QSAR models and ranking for prioritization and safer alternatives’ design

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