QSAR models of human data can enrich or replace LLNA testing for human skin sensitization

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

(2016) Paola Gramatica et al.   GREEN CHEMISTRY

On the design of safer chemicals: a path forward

(2016) Stephen C. DeVito   GREEN CHEMISTRY

Alarms about structural alerts

(2016) Vinicius M. Alves et al.   GREEN CHEMISTRY

Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals

(2016) Fjodor Melnikov et al.   GREEN CHEMISTRY

Integrated decision strategies for skin sensitization hazard

(2016) Judy Strickland et al.   JOURNAL OF APPLIED TOXICOLOGY

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

(2016) Denis Fourches et al.   Journal of Chemical Information and Modeling

Chemoinformatic Classification Methods and their Applicability Domain

(2016) Miriam Mathea et al.   Molecular Informatics

QSAR Modeling and Prediction of Drug–Drug Interactions

(2016) Alexey V. Zakharov et al.   MOLECULAR PHARMACEUTICS

Skin sensitization quantitative risk assessment: A review of underlying assumptions

(2016) David Basketter et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Analysis of the Local Lymph Node Assay (LLNA) variability for assessing the prediction of skin sensitisation potential and potency of chemicals with non-animal approaches

(2016) Coralie Dumont et al.   TOXICOLOGY IN VITRO

Peptide reactivity associated with skin sensitization: The QSAR Toolbox and TIMES compared to the DPRA

(2016) D. Urbisch et al.   TOXICOLOGY IN VITRO

Consensus of classification trees for skin sensitisation hazard prediction

(2016) D. Asturiol et al.   TOXICOLOGY IN VITRO

Mechanism-Based QSAR Modeling of Skin Sensitization

(2015) J. C. Dearden et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CADRE-SS, an in Silico Tool for Predicting Skin Sensitization Potential Based on Modeling of Molecular Interactions

(2015) Jakub Kostal et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Lessons from Toxicology: Developing a 21st-Century Paradigm for Medical Research

(2015) Gill Langley et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Computational toxicology

(2015) RT Naven et al.   HUMAN & EXPERIMENTAL TOXICOLOGY

Skin sensitization

(2015) DA Basketter et al.   HUMAN & EXPERIMENTAL TOXICOLOGY

Curation of chemogenomics data

(2015) Denis Fourches et al.   Nature Chemical Biology

Estimating skin sensitization potency from a single dose LLNA

(2015) David W. Roberts   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Assessing skin sensitization hazard in mice and men using non-animal test methods

(2015) Daniel Urbisch et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

(2015) Vinicius M. Alves et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

(2015) Vinicius M. Alves et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Systematic evaluation of non-animal test methods for skin sensitisation safety assessment

(2015) Kerstin Reisinger et al.   TOXICOLOGY IN VITRO

New findings in allergic contact dermatitis

(2014) Nanna Fyhrquist et al.   Current Opinion in Allergy and Clinical Immunology

Tuning hERG Out: Antitarget QSAR Models for Drug Development

(2014) Rodolpho Braga et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Categorization of Chemicals According to Their Relative Human Skin Sensitizing Potency

(2014) David A. Basketter et al.   Dermatitis

Global Quantitative Structure–Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds

(2014) Robert P. Sheridan   Journal of Chemical Information and Modeling

A New Approach to Radial Basis Function Approximation and Its Application to QSAR

(2014) Alexey V. Zakharov et al.   Journal of Chemical Information and Modeling

Towards AOP application – Implementation of an integrated approach to testing and assessment (IATA) into a pipeline tool for skin sensitization

(2014) Grace Patlewicz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Use of animals for toxicology testing is necessary to ensure patient safety in pharmaceutical development

(2014) Raja Mangipudy et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Evaluating the performance of integrated approaches for hazard identification of skin sensitizing chemicals

(2014) Jochem W. van der Veen et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Green Chemistry as a Leadership Opportunity for Toxicology: We Must Take the Wheel

(2014) Julie B. Zimmerman et al.   TOXICOLOGICAL SCIENCES

LuSens: A keratinocyte based ARE reporter gene assay for use in integrated testing strategies for skin sensitization hazard identification

(2014) Tzutzuy Ramirez et al.   TOXICOLOGY IN VITRO

Look back in anger – what clinical studies tell us about preclinical work

(2014) Thomas Hartung   ALTEX-Alternatives to Animal Experimentation

From pathways to people: applying the adverse outcome pathway (AOP) for skin sensitization to risk assessment

(2014) Cameron MacKay   ALTEX-Alternatives to Animal Experimentation

Green Toxicology

(2014) Alexandra Maertens   ALTEX-Alternatives to Animal Experimentation

Occupational and Non-Occupational Allergic Contact Dermatitis: A Follow-Up Study

(2013) Jelena Macan et al.   DERMATOLOGY

Occupational safety and health, green chemistry, and sustainability: a review of areas of convergence

(2013) Paul A Schulte et al.   Environmental Health

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development of classification- and regression-based QSAR models andin silicoscreening of skin sensitisation potential of diverse organic chemicals

(2013) Ashis Nandy et al.   MOLECULAR SIMULATION

Linear discriminant analysis for skin sensitisation potential of diverse organic chemicals

(2013) Ashis Nandy et al.   MOLECULAR SIMULATION

Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals

(2013) A. Nandy et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quantitative Prediction of Antitarget Interaction Profiles for Chemical Compounds

(2012) Alexey V. Zakharov et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010

(2011) Sarah Adler et al.   ARCHIVES OF TOXICOLOGY

The importance of Green Chemistry in Process Research and Development

(2011) Peter J. Dunn   CHEMICAL SOCIETY REVIEWS

Fragment-based prediction of skin sensitization using recursive partitioning

(2011) Jing Lu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction

(2011) Alexey Lagunin et al.   Molecular Informatics

Global QSAR models of skin sensitisers for regulatory purposes

(2010) Qasim Chaudhry et al.   Chemistry Central Journal

Mining connections between chemicals, proteins, and diseases extracted from Medline annotations

(2010) Nancy C. Baker et al.   JOURNAL OF BIOMEDICAL INFORMATICS

Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models

(2010) Ernst Ahlberg Helgee et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Prediction of skin sensitization potential using D-optimal design and GA-kNN classification methods

(2010) S.B. Gunturi et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Green Chemistry: Principles and Practice

(2009) Paul Anastas et al.   CHEMICAL SOCIETY REVIEWS

The human repeated insult patch test in the 21st century: A commentary

(2009) David A. Basketter   Cutaneous and Ocular Toxicology

Prediction of Skin Sensitization with a Particle Swarm Optimized Support Vector Machine

(2009) Hua Yuan et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

QNA-based ‘Star Track’ QSAR approach

(2009) D.A. Filimonov et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quantitative structure–property relationship modeling of skin sensitization: A quantitative prediction

(2009) Sharath Golla et al.   TOXICOLOGY IN VITRO

Consensus QSAR Modeling of Phosphor-Containing Chiral AChE Inhibitors

(2009) Victor E. Kuz'min et al.   Quantitative structure-activity relationships & combinatorial science

Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT

(2009) Alexey Lagunin et al.   Quantitative structure-activity relationships & combinatorial science

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

(2008) Alexandre Varnek et al.   Current Computer-Aided Drug Design

Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F

(2008) Xiang S. Wang et al.   Journal of Chemical Information and Modeling

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling

Hierarchical QSAR technology based on the Simplex representation of molecular structure

(2008) V. E. Kuz’min et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Research Institute for Fragrance Materials’ human repeated insult patch test protocol

(2007) Valerie T. Politano et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY