History of EPI Suite™ and future perspectives on chemical property estimation in US Toxic Substances Control Act new chemical risk assessments

Classification of baseline toxicants for QSAR predictions to replace fish acute toxicity studies

(2017) Monika Nendza et al.   Environmental Science-Processes & Impacts

In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation

(2017) L. K. Sviatenko et al.   Environmental Science-Processes & Impacts

3D-QSAR predictions for bovine serum albumin–water partition coefficients of organic anions using quantum mechanically based descriptors

(2017) Lukas Linden et al.   Environmental Science-Processes & Impacts

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

(2017) Minju Lee et al.   Environmental Science-Processes & Impacts

Development of polyparameter linear free energy relationship models for octanol–air partition coefficients of diverse chemicals

(2017) Xiaochen Jin et al.   Environmental Science-Processes & Impacts

Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm

(2017) Boluwatife Awonaike et al.   Environmental Science-Processes & Impacts

The degradation mechanism of sulfamethoxazole under ozonation: a DFT study

(2017) Hang Yu et al.   Environmental Science-Processes & Impacts

Atmospheric oxidation of halogenated aromatics: comparative analysis of reaction mechanisms and reaction kinetics

(2017) Goran Kovacevic et al.   Environmental Science-Processes & Impacts

QSARs for phenols and phenolates: oxidation potential as a predictor of reaction rate constants with photochemically produced oxidants

(2017) William A. Arnold et al.   Environmental Science-Processes & Impacts

Linear free energy relationships for the adsorption of volatile organic compounds onto multiwalled carbon nanotubes at different relative humidities: comparison with organoclays and activated carbon

(2017) Mei-syue Li et al.   Environmental Science-Processes & Impacts

Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

(2017) Sangavi Pari et al.   Environmental Science-Processes & Impacts

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

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

Chemoinformatics: Achievements and Challenges, a Personal View

(2016) Johann Gasteiger   MOLECULES

Crowdsourcing biomedical research: leveraging communities as innovation engines

(2016) Julio Saez-Rodriguez et al.   NATURE REVIEWS GENETICS

Regulatory assessment of chemical mixtures: Requirements, current approaches and future perspectives

(2016) Aude Kienzler et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$

(2016) K. Mansouri et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials

(2016) David A. Winkler   TOXICOLOGY AND APPLIED PHARMACOLOGY

Modeling Nanomaterial Environmental Fate in Aquatic Systems

(2015) Amy L. Dale et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

(Q)SAR modelling of nanomaterial toxicity: A critical review

(2015) Ceyda Oksel et al.   Particuology

The discovery of the periodic table as a case of simultaneous discovery

(2015) E. Scerri   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

(2014) Laure Mamy et al.   CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY

Experimental Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Pesticides and Other Contaminants: New Measurements and Recommendations

(2013) Angelika Stenzel et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

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

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Existing and Developing Approaches for QSAR Analysis of Mixtures

(2012) Eugene N. Muratov et al.   Molecular Informatics

QSAR modeling of nanomaterials

(2011) Enrico Burello et al.   Wiley Interdisciplinary Reviews-Nanomedicine and Nanobiotechnology

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

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

Omics in mechanistic and predictive toxicology

(2010) Seema Singh et al.   TOXICOLOGY MECHANISMS AND METHODS