Developing QSAR Models with Defined Applicability Domains on PPARγ Binding Affinity Using Large Data Sets and Machine Learning Algorithms

Applicability Domains Enhance Application of PPARγ Agonist Classifiers Trained by Drug-like Compounds to Environmental Chemicals

(2020) Zhongyu Wang et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

(2020) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories

(2020) Zhanyun Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Designing for a green chemistry future

(2020) Julie B. Zimmerman et al.   SCIENCE

Screening new persistent and bioaccumulative organics in China’s inventory of industrial chemicals

(2020) Xianming Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Quantitative Structure–Activity Relationship Models for Predicting Inflammatory Potential of Metal Oxide Nanoparticles

(2020) Yang Huang et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Receptor-Bound Perfluoroalkyl Carboxylic Acids Dictate Their Activity on Human and Mouse Peroxisome Proliferator-Activated Receptor γ

(2020) Chuan-Hai Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction

(2020) Kimberley M. Zorn et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Adipogenic Activity of Oligomeric Hexafluoropropylene Oxide (Perfluorooctanoic Acid Alternative) through Peroxisome Proliferator-Activated Receptor γ Pathway

(2019) Chuan-Hai Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Advancing Computational Toxicology in the Big Data Era by Artificial Intelligence: Data-Driven and Mechanism-Driven Modeling for Chemical Toxicity

(2019) Heather L. Ciallella et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Quantitative structural assessment of graded receptor agonism

(2019) Jinsai Shang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Effects of Perinatal Exposure to Dibutyltin Chloride on Fat and Glucose Metabolism in Mice, and Molecular Mechanisms, in Vitro

(2018) Raquel Chamorro-García et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Chlorinated Polyfluorinated Ether Sulfonates Exhibit Higher Activity toward Peroxisome Proliferator-Activated Receptors Signaling Pathways than Perfluorooctanesulfonate

(2018) Chuan-Hai Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The Lancet Commission on pollution and health

(2018) Philip J Landrigan et al.   LANCET

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

Big-data and machine learning to revamp computational toxicology and its use in risk assessment

(2018) Thomas Luechtefeld et al.   Toxicology Research

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

(Q)SARs to predict environmental toxicities: current status and future needs

(2017) Mark T. D. Cronin   Environmental Science-Processes & Impacts

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Tracing thyroid hormone-disrupting compounds: database compilation and structure-activity evaluation for an effect-directed analysis of sediment

(2015) Jana M. Weiss et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Effect-Directed Analysis of Human Peroxisome Proliferator-Activated Nuclear Receptors (PPARγ1) Ligands in Indoor Dust

(2015) Mingliang Fang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Activation of Human Peroxisome Proliferator-Activated Nuclear Receptors (PPARγ1) by Semi-Volatile Compounds (SVOCs) and Chemical Mixtures in Indoor Dust

(2015) Mingliang Fang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Safeguarding human health in the Anthropocene epoch: report of The Rockefeller Foundation–Lancet Commission on planetary health

(2015) Sarah Whitmee et al.   LANCET

Endocrine disruptors and obesity

(2015) Jerrold J. Heindel et al.   Nature Reviews Endocrinology

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

Big Data in Chemical Toxicity Research: The Use of High-Throughput Screening Assays To Identify Potential Toxicants

(2014) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Ligand Binding and Activation of PPAR γ by Firemaster ® 550: Effects on Adipogenesis and Osteogenesis in Vitro

(2014) Hari K. Pillai et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Identification of novel peroxisome proliferator-activated receptor-gamma (PPARγ) agonists using molecular modeling method

(2014) Veronica M. W. Gee et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An ERK/Cdk5 axis controls the diabetogenic actions of PPARγ

(2014) Alexander S. Banks et al.   NATURE

Modes-of-Action Related to Repeated Dose Toxicity: Tissue-Specific Biological Roles of PPARγLigand-Dependent Dysregulation in Nonalcoholic Fatty Liver Disease

(2014) Merilin Al Sharif et al.   PPAR Research

Improving the Human Hazard Characterization of Chemicals: A Tox21 Update

(2013) Raymond R. Tice et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor γ

(2013) Jens C. de Groot et al.   JOURNAL OF MEDICINAL CHEMISTRY

Unraveling the mode of action of an obesogen: Mechanistic analysis of the model obesogen tributyltin in the 3T3-L1 cell line

(2013) Anna Pereira-Fernandes et al.   MOLECULAR AND CELLULAR ENDOCRINOLOGY

PPARγ signaling and metabolism: the good, the bad and the future

(2013) Maryam Ahmadian et al.   NATURE MEDICINE

EADB: An Estrogenic Activity Database for Assessing Potential Endocrine Activity

(2013) Jie Shen et al.   TOXICOLOGICAL SCIENCES

Obesogens: An Environmental Link to Obesity

(2012) Wendee Holtcamp   ENVIRONMENTAL HEALTH PERSPECTIVES

Obesogens, stem cells and the developmental programming of obesity

(2012) A. Janesick et al.   INTERNATIONAL JOURNAL OF ANDROLOGY

Peroxisome Proliferator-Activated Receptor γ Is a Target for Halogenated Analogs of Bisphenol A

(2011) Anne Riu et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational Toxicology as Implemented by the U.S. EPA: Providing High Throughput Decision Support Tools for Screening and Assessing Chemical Exposure, Hazard and Risk

(2010) Robert Kavlock et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS

Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers on Human Thyroid Receptor-β: In Vitro and In Silico Investigations

(2009) Fei Li et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Chemical regulators have overreached

(2009) Thomas Hartung et al.   NATURE

An overview of the PubChem BioAssay resource

(2009) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

Quantitative Structure-Activity Relationships for PPAR-γ Binding and Gene Transactivation of Tyrosine-Based Agonists Using Multivariate Statistics

(2008) Costas Giaginis et al.   Chemical Biology & Drug Design

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

(2008) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Transforming Environmental Health Protection

(2008) Francis S. Collins et al.   SCIENCE