Computational toxicology, friend or foe?

A Mechanistic Approach to Modeling Respiratory Sensitization

(2014) Ovanes Mekenyan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Test driving ToxCast: endocrine profiling for 1858 chemicals included in phase II

(2014) Dayne Filer et al.   CURRENT OPINION IN PHARMACOLOGY

An evaluation of 25 selected ToxCast chemicals in medium-throughput assays to detect genotoxicity

(2014) Andrew D. Kligerman et al.   ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

The eTOX Data-Sharing Project to Advance in Silico Drug-Induced Toxicity Prediction

(2014) Montserrat Cases et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Drug-Induced Liver Injury

(2014) Michael D. Leise et al.   MAYO CLINIC PROCEEDINGS

Phenotypic screening of the ToxCast chemical library to classify toxic and therapeutic mechanisms

(2014) Nicole C Kleinstreuer et al.   NATURE BIOTECHNOLOGY

Framework for Identifying Chemicals with Structural Features Associated with the Potential to Act as Developmental or Reproductive Toxicants

(2013) Shengde Wu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

Tox21 to Date: Steps toward Modernizing Human Hazard Characterization

(2013) Kellyn S. Betts   ENVIRONMENTAL HEALTH PERSPECTIVES

Modeling Phospholipidosis Induction: Reliability and Warnings

(2013) Laura Goracci et al.   Journal of Chemical Information and Modeling

Quantitative Structure–Activity Relationship Models of Clinical Pharmacokinetics: Clearance and Volume of Distribution

(2013) Vijay K. Gombar et al.   Journal of Chemical Information and Modeling

In silico methods in the discovery of endocrine disrupting chemicals

(2013) Anna Vuorinen et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

In Silico Categorization of in Vivo Intrinsic Clearance Using Machine Learning

(2013) Ya-Wen Hsiao et al.   MOLECULAR PHARMACEUTICS

Quantitative Structure – Clearance Relationships of Acidic Drugs

(2013) Zvetanka Zhivkova et al.   MOLECULAR PHARMACEUTICS

Use of category approaches, read-across and (Q)SAR: General considerations

(2013) Grace Patlewicz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Use of in silico systems and expert knowledge for structure-based assessment of potentially mutagenic impurities

(2013) Andreas Sutter et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Quantitative Structure-Activity Relationship Models for Predicting Drug-Induced Liver Injury Based on FDA-Approved Drug Labeling Annotation and Using a Large Collection of Drugs

(2013) Minjun Chen et al.   TOXICOLOGICAL SCIENCES

Development of Mechanism-Based Structural Alerts for Respiratory Sensitization Hazard Identification

(2012) S. J. Enoch et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The significance of acid/base properties in drug discovery

(2012) David T. Manallack et al.   CHEMICAL SOCIETY REVIEWS

Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor

(2012) Supratik Kar et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Latest advances in computational genotoxicity prediction

(2012) Russell T Naven et al.   Expert Opinion on Drug Metabolism & Toxicology

Beyond Size, Ionization State, and Lipophilicity: Influence of Molecular Topology on Absorption, Distribution, Metabolism, Excretion, and Toxicity for Druglike Compounds

(2012) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Relating Molecular Properties and in Vitro Assay Results to in Vivo Drug Disposition and Toxicity Outcomes

(2012) Jeffrey J. Sutherland et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comparing Measures of Promiscuity and Exploring Their Relationship to Toxicity

(2012) Xiangyun Wang et al.   Molecular Informatics

In silico methods combined with expert knowledge rule out mutagenic potential of pharmaceutical impurities: An industry survey

(2012) Krista L. Dobo et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

The Development of Structure-Activity Relationships for Mitochondrial Dysfunction: Uncoupling of Oxidative Phosphorylation

(2012) Russell T. Naven et al.   TOXICOLOGICAL SCIENCES

Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities*

(2012) Luis G. Valerio et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Target promiscuity and physicochemical properties contribute to pharmacologically induced ER-stress

(2012) E. Koslov-Davino et al.   TOXICOLOGY IN VITRO

Modeling Drug- and Chemical-Induced Hepatotoxicity with Systems Biology Approaches

(2012) Sudin Bhattacharya et al.   Frontiers in Physiology

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

Comparative Evaluation ofin SilicoSystems for Ames Test Mutagenicity Prediction: Scope and Limitations

(2011) Alexander Hillebrecht et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries

(2011) Sandeep Modi et al.   DRUG DISCOVERY TODAY

Assessment of Methods To Define the Applicability Domain of Structural Alert Models

(2011) C. M. Ellison et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Using an in vitro cytotoxicity assay to aid in compound selection for in vivo safety studies

(2010) Nigel Greene et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Developing Structure−Activity Relationships for the Prediction of Hepatotoxicity

(2010) Nigel Greene et al.   CHEMICAL RESEARCH IN TOXICOLOGY

New and emerging technologies for genetic toxicity testing

(2010) Anthony M. Lynch et al.   ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

The computational prediction of genotoxicity

(2010) Russell T Naven et al.   Expert Opinion on Drug Metabolism & Toxicology

Alternatives to the carcinogenicity bioassay:in silicomethods, and thein vitroandin vivomutagenicity assays

(2010) Romualdo Benigni et al.   Expert Opinion on Drug Metabolism & Toxicology

Benchmark Performance of MultiCASE Inc. Software in Ames Mutagenicity Set

(2010) Roustem D. Saiakhov et al.   Journal of Chemical Information and Modeling

The effect of plasma protein binding on in vivo efficacy: misconceptions in drug discovery

(2010) Dennis A. Smith et al.   NATURE REVIEWS DRUG DISCOVERY

Drug-induced Valvulopathy: An Update

(2010) Chandikumar S. Elangbam   TOXICOLOGIC PATHOLOGY

Predicting safety toleration of pharmaceutical chemical leads: Cytotoxicity correlations to exploratory toxicity studies☆

(2010) John W. Benbow et al.   TOXICOLOGY LETTERS

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

(2009) Richard S. Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Physicochemical drug properties associated within vivotoxicological outcomes: a review

(2009) David A Price et al.   Expert Opinion on Drug Metabolism & Toxicology

Chemical Domain of QSAR Models from Atom-Centered Fragments

(2009) Ralph Kühne et al.   Journal of Chemical Information and Modeling

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

(2009) Horvath Dragos et al.   Journal of Chemical Information and Modeling

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

(2009) Natalja Fjodorova et al.   MOLECULAR DIVERSITY

The Japanese toxicogenomics project: Application of toxicogenomics

(2009) Takeki Uehara et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Comparison of the Ames II and traditional Ames test responses with respect to mutagenicity, strain specificities, need for metabolism and correlation with rodent carcinogenicity

(2009) M. Kamber et al.   MUTAGENESIS

A QSAR investigation of dermal and respiratory chemical sensitizers based on computational chemistry properties

(2009) M.A. Warne et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

5-Hydroxytryptamine (5HT)-induced valvulopathy: Compositional valvular alterations are associated with 5HT2B receptor and 5HT transporter transcript changes in Sprague-Dawley rats

(2008) Chandikumar S. Elangbam et al.   EXPERIMENTAL AND TOXICOLOGIC PATHOLOGY

In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic

(2008) Carol A. Marchant et al.   TOXICOLOGY MECHANISMS AND METHODS

(Q)SARs for Predicting Effects Relating to Reproductive Toxicity

(2008) Mark T. D. Cronin et al.   Quantitative structure-activity relationships & combinatorial science