Novel QSAR Models for Molecular Initiating Event Modeling in Two Intersecting Adverse Outcome Pathways Based Pulmonary Fibrosis Prediction for Biocidal Mixtures

Investigation on Combined Inhalation Exposure Scenarios to Biocidal Mixtures: Biocidal and Household Chemical Products in South Korea

(2021) Sunmi Kim et al.   Toxics

Benzalkonium chloride and cetylpyridinium chloride induce apoptosis in human lung epithelial cells and alter surface activity of pulmonary surfactant monolayers

(2020) Sanae Kanno et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Development of Adverse Outcome Pathway for PPARγ antagonism leading to pulmonary fibrosis and chemical selection for its validation: ToxCast™ database and a deep learning artificial neural network model based approach

(2019) Jaeseong Jeong et al.   CHEMICAL RESEARCH IN TOXICOLOGY

QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation

(2019) J.J. Villaverde et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

QSAR modeling of ToxCast assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

(2018) Domenico Gadaleta et al.   Journal of Chemical Information and Modeling

Environmental risk assessment of biocidal products: identification of relevant components and reliability of a component-based mixture assessment

(2018) Anja Coors et al.   Environmental Sciences Europe

Computational Methodologies for the Risk Assessment of Pesticides in the European Union

(2017) Juan José Villaverde et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Betulinic acid is a PPARγ antagonist that improves glucose uptake, promotes osteogenesis and inhibits adipogenesis

(2017) Gloria Brusotti et al.   Scientific Reports

Using Molecular Initiating Events to Develop a Structural Alert Based Screening Workflow for Nuclear Receptor Ligands Associated with Hepatic Steatosis

(2016) Claire L. Mellor et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Using Molecular Initiating Events To Generate 2D Structure–Activity Relationships for Toxicity Screening

(2016) Timothy E. H. Allen et al.   CHEMICAL RESEARCH IN TOXICOLOGY

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

The potential of AOP networks for reproductive and developmental toxicity assay development

(2015) Dries Knapen et al.   REPRODUCTIVE TOXICOLOGY

Pharmacological repression of PPARγ promotes osteogenesis

(2015) David P. Marciano et al.   Nature Communications

Adverse Outcome Pathway Development II: Best Practices

(2014) Daniel L. Villeneuve et al.   TOXICOLOGICAL SCIENCES

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Reliable predictive computational toxicology methods for mixture toxicity: toward the development of innovative integrated models for environmental risk assessment

(2013) Jongwoon Kim et al.   REVIEWS IN ENVIRONMENTAL SCIENCE AND BIO-TECHNOLOGY

Emerging PPARγ-Independent Role of PPARγLigands in Lung Diseases

(2012) Ajit A. Kulkarni et al.   PPAR Research

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

(2010) Gerald T. Ankley et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

The structural basis of lipopolysaccharide recognition by the TLR4–MD-2 complex

(2009) Beom Seok Park et al.   NATURE

A small-molecule inhibitor of Tcf/ -catenin signaling down-regulates PPAR  and PPAR  activities

(2008) S. Handeli et al.   MOLECULAR CANCER THERAPEUTICS