Alarms about structural alerts

Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data

(2015) Fabiola Pizzo et al.   Chemistry Central Journal

Computational toxicology

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

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

(2015) Rodolpho C. Braga et al.   Molecular Informatics

Building scientific confidence in the development and evaluation of read-across

(2015) G. Patlewicz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Integrating QSAR and read-across for environmental assessment

(2015) E. Benfenati et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity

(2015) Oleg V. Tinkov et al.   STRUCTURAL CHEMISTRY

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

Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries

(2015) Ruifeng Liu et al.   Journal of Cheminformatics

Testing Chemical Safety: What Is Needed to Ensure the Widespread Application of Non-animal Approaches?

(2015) Natalie Burden et al.   PLOS BIOLOGY

Defining Molecular Initiating Events in the Adverse Outcome Pathway Framework for Risk Assessment

(2014) Timothy E. H. Allen et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Tuning hERG Out: Antitarget QSAR Models for Drug Development

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

Application of in silico modelling to estimate toxicity of migrating substances from food packaging

(2014) Nicholas Price et al.   FOOD AND CHEMICAL TOXICOLOGY

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

(2014) Regina Politi et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Read-across approaches - misconceptions, promises and challenges ahead

(2014) Grace Patlewicz   ALTEX-Alternatives to Animal Experimentation

Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification

(2013) Yen Low et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A fingerprint pair analysis of hERG inhibition data

(2013) Clayton Springer et al.   Chemistry Central Journal

Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action

(2013) M. Hewitt et al.   CRITICAL REVIEWS IN TOXICOLOGY

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

(2013) Paul A Schulte et al.   Environmental Health

Systematic Reviews of Animal Models: Methodology versus Epistemology

(2013) Ray Greek et al.   International Journal of Medical Sciences

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

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

Universal Approach for Structural Interpretation of QSAR/QSPR Models

(2013) Pavel G. Polishchuk et al.   Molecular Informatics

Quantitative Prediction of Antitarget Interaction Profiles for Chemical Compounds

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

QSAR and QSPR Model Interpretation Using Partial Least Squares (PLS) Analysis

(2012) David T. Stanton   Current Computer-Aided Drug Design

ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

(2012) Iurii Sushko et al.   Journal of Chemical Information and Modeling

Supplemental Studies for Cardiovascular Risk Assessment in Safety Pharmacology: A Critical Overview

(2011) Sandra Picard et al.   Cardiovascular Toxicology

Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States

(2011) Antonia F. Stepan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Interpretation of QSAR Models Based on Random Forest Methods

(2011) Victor E. Kuz'min et al.   Molecular Informatics

QSAR analysis of the toxicity of nitroaromatics inTetrahymena pyriformis: structural factors and possible modes of action

(2011) A.G. Artemenko et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

In Silico Toxicology – Non-Testing Methods

(2011) Hannu Raunio   Frontiers in Pharmacology

Mechanistic Category Formation for the Prediction of Respiratory Sensitization

(2010) S. J. Enoch et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Per aspera ad astra: application of Simplex QSAR approach in antiviral research

(2010) Eugene N Muratov et al.   Future Medicinal Chemistry

QSAR analysis of [(biphenyloxy)propyl]isoxazoles: agents against coxsackievirus B3

(2010) Eugene N Muratov et al.   Future Medicinal Chemistry

Introduction of Jumping Fragments in Combination with QSARs for the Assessment of Classification in Ecotoxicology

(2010) Sylvain Lozano et al.   Journal of Chemical Information and Modeling

Consensus QSAR Modeling of Phosphor-Containing Chiral AChE Inhibitors

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

Quantitative and Mechanistic Read Across for Predicting the Skin Sensitization Potential of Alkenes Acting via Michael Addition

(2008) Steven James Enoch et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis

(2008) V.E. Kuz’min et al.   CHEMOSPHERE

The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

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

Hierarchical QSAR technology based on the Simplex representation of molecular structure

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

hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors

(2008) Qiyuan Li et al.   MOLECULAR PHARMACEUTICS