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Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

Journal of chemical information and modeling, 2012-10, Vol.52 (10), p.2570-2578

2012

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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

Chemical research in toxicology, 2009-12, Vol.22 (12), p.1913-1921

2009

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Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models

Journal of chemical information and modeling, 2013-09, Vol.53 (9), p.2229-2239

2013

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An automated framework for compiling and integrating chemical hazard data

Clean technologies and environmental policy, 2020-03, Vol.22 (2), p.441-458

2020

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Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds to the Fathead Minnow (Pimephales promelas) Using a Group Contribution Method

Chemical research in toxicology, 2001-10, Vol.14 (10), p.1378-1385

2001

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Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set

Chemical research in toxicology, 2023-03, Vol.36 (3), p.465-478

2023

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Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction

Chemosphere (Oxford), 2022-01, Vol.287 (Pt 1), p.131845-131845, Article 131845

2022

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A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications

Clean technologies and environmental policy, 2017-05, Vol.19 (4), p.1067-1086

Martin, Todd M.

2017

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A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors

Aquatic toxicology, 2016-11, Vol.180 (C), p.11-24

2016

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Linking Molecular Structure via Functional Group to Chemical Literature for Establishing a Reaction Lineage for Application to Alternatives Assessment

ACS sustainable chemistry & engineering, 2019-04, Vol.7 (8), p.7630-7641

2019

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An evaluation of existing QSAR models and structural alerts and development of new ensemble models for genotoxicity using a newly compiled experimental dataset

Computational toxicology, 2021-05, Vol.18 (C), p.100167, Article 100167

2021

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A Hierarchical Clustering Methodology for the Estimation of Toxicity

Toxicology mechanisms and methods, 2008-01, Vol.18 (2-3), p.251-266

2008

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Integrating publicly available information to screen potential candidates for chemical prioritization under the Toxic Substances Control Act: A proof of concept case study using genotoxicity and carcinogenicity

Computational toxicology, 2021-11, Vol.20, p.1-100185, Article 100185

2021

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Correlation of the glass transition temperature of plasticized PVC using a lattice fluid model

Polymer (Guilford), 2003-07, Vol.44 (16), p.4747-4754

2003

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Evolutionary genomics Codon volatility does not detect selection

Nature, 2005-01, Vol.433 (7023), p.E6-E7

2005

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Preparation of budesonide and budesonide-PLA microparticles using supercritical fluid precipitation technology

AAPS PharmSciTech, 2002, Vol.3 (3), p.E18-26

2002

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Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification

SAR and QSAR in environmental research, 2017-06, Vol.28 (6), p.525-539

2017

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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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Financial Prudence and Next Generation Financial Strain

Financial counseling and planning, 2004-07, Vol.15 (2), p.51

2004

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Demixing Pressure Measurements of Aerosol-OT in Ethane + Alcohol Solvent Mixtures

Journal of chemical and engineering data, 2001-05, Vol.46 (3), p.769-772

2001

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Measurements and Modeling of Cloud Point Behavior for Poly(propylene glycol) in Ethane and in Ethane + Cosolvent Mixtures at High Pressure

Industrial & engineering chemistry research, 2000-01, Vol.39 (1), p.185-194

2000

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QSAR Modeling of Rat Acute Toxicity by Oral Exposure

Chemical research in toxicology, 2009-12, Vol.22 (12), p.1913-1921

2009

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Demixing Pressure Measurements of Aerosol-OT in Supercritical Ethane and Ethane + Benzene Mixtures

Journal of chemical and engineering data, 1999, Vol.44 (1), p.11-15

1999

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Codon volatility does not detect selection

Nature (London), 2005-01, Vol.433 (7023), p.E6-E7

2005

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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, Vol.50 (12), p.2094-2111

2010

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Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models

An automated framework for compiling and integrating chemical hazard data

Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds to the Fathead Minnow (Pimephales promelas) Using a Group Contribution Method

Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set

Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction

A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications

A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors

Linking Molecular Structure via Functional Group to Chemical Literature for Establishing a Reaction Lineage for Application to Alternatives Assessment

An evaluation of existing QSAR models and structural alerts and development of new ensemble models for genotoxicity using a newly compiled experimental dataset

A Hierarchical Clustering Methodology for the Estimation of Toxicity

Integrating publicly available information to screen potential candidates for chemical prioritization under the Toxic Substances Control Act: A proof of concept case study using genotoxicity and carcinogenicity

Correlation of the glass transition temperature of plasticized PVC using a lattice fluid model

Evolutionary genomics Codon volatility does not detect selection

Preparation of budesonide and budesonide-PLA microparticles using supercritical fluid precipitation technology

Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification

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

Financial Prudence and Next Generation Financial Strain

Demixing Pressure Measurements of Aerosol-OT in Ethane + Alcohol Solvent Mixtures

Measurements and Modeling of Cloud Point Behavior for Poly(propylene glycol) in Ethane and in Ethane + Cosolvent Mixtures at High Pressure

QSAR Modeling of Rat Acute Toxicity by Oral Exposure

Demixing Pressure Measurements of Aerosol-OT in Supercritical Ethane and Ethane + Benzene Mixtures

Codon volatility does not detect selection

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

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