Computational methods for early predictive safety assessment from biological and chemical data

Building the process-drug–side effect network to discover the relationship between biological Processes and side effects

(2011) Sejoon Lee et al.   BMC BIOINFORMATICS

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

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

Recent trends and observations in the design of high-quality screening collections

(2011) Steffen Renner et al.   Future Medicinal Chemistry

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Ethical and Scientific Considerations Regarding Animal Testing and Research

(2011) Hope R. Ferdowsian et al.   PLoS One

Modeling Liver-Related Adverse Effects of Drugs UsingkNearest Neighbor Quantitative Structure−Activity Relationship Method

(2010) Amie D. Rodgers et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Developing Structure−Activity Relationships for the Prediction of Hepatotoxicity

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

Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases

(2010) Munikumar R. Doddareddy et al.   ChemMedChem

A Critique of the Hypothesis, and a Defense of the Question, as a Framework for Experimentation

(2010) D. J. Glass   CLINICAL CHEMISTRY

A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury

(2010) S. Ekins et al.   DRUG METABOLISM AND DISPOSITION

European Experience in Chemicals Management: Integrating Science into Policy†

(2010) Frans M. Christensen et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

The challenges ofin silicocontributions to drug metabolism in lead optimization

(2010) Roy J Vaz et al.   Expert Opinion on Drug Metabolism & Toxicology

Kinase inhibition-related adverse events predicted from in vitro kinome and clinical trial data

(2010) Xinan Yang et al.   JOURNAL OF BIOMEDICAL INFORMATICS

In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage

(2010) Bo-Han Su et al.   Journal of Chemical Information and Modeling

Investigation of the Relationship between Topology and Selectivity for Druglike Molecules

(2010) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

A side effect resource to capture phenotypic effects of drugs

(2010) Michael Kuhn et al.   Molecular Systems Biology

Toxicogenomic profiling of chemically exposed humans in risk assessment

(2010) Cliona M. McHale et al.   MUTATION RESEARCH-REVIEWS IN MUTATION RESEARCH

Toxicity assessment of pramipexole in juvenile rhesus monkeys

(2010) Tucker A. Patterson et al.   TOXICOLOGY

Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy

(2010) Stephanie Ringeissen et al.   TOXICOLOGY IN VITRO

Collaborative development of predictive toxicology applications

(2010) Barry Hardy et al.   Journal of Cheminformatics

Histamine, antihistamines, and the central nervous system

(2009) Philip Lieberman   ALLERGY AND ASTHMA PROCEEDINGS

Pharmacological Promiscuity: Dependence on Compound Properties and Target Specificity in a Set of Recent Roche Compounds

(2009) Jens-Uwe Peters et al.   ChemMedChem

Hit finding: towards ‘smarter’ approaches

(2009) Thierry Langer et al.   CURRENT OPINION IN PHARMACOLOGY

Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis

(2009) Josef Scheiber et al.   Journal of Chemical Information and Modeling

Mapping Adverse Drug Reactions in Chemical Space

(2009) Josef Scheiber et al.   JOURNAL OF MEDICINAL CHEMISTRY

Toxicology for the twenty-first century

(2009) Thomas Hartung   NATURE

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

SePreSA: a server for the prediction of populations susceptible to serious adverse drug reactions implementing the methodology of a chemical–protein interactome

(2009) Lun Yang et al.   NUCLEIC ACIDS RESEARCH

Identification of structure–activity relationships for adverse effects of pharmaceuticals in humans: Part C: Use of QSAR and an expert system for the estimation of the mechanism of action of drug-induced hepatobiliary and urinary tract toxicities

(2009) Edwin J. Matthews et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Prediction of drug-related cardiac adverse effects in humans—A: Creation of a database of effects and identification of factors affecting their occurrence

(2009) Edwin J. Matthews et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Prediction of drug-related cardiac adverse effects in humans-B: Use of QSAR programs for early detection of drug-induced cardiac toxicities

(2009) Anna A. Frid et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

The Liver Toxicity Biomarker Study: Phase I Design and Preliminary Results

(2009) Robert N. Mcburney et al.   TOXICOLOGIC PATHOLOGY

In silico toxicology for the pharmaceutical sciences☆

(2009) Luis G. Valerio Jr.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Metabolomics approaches for discovering biomarkers of drug-induced hepatotoxicity and nephrotoxicity

(2009) Richard D. Beger et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

A framework to assess the translation of safety pharmacology data to humans

(2009) Jean-Pierre Valentin et al.   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Forty years of SNOMED: a literature review

(2008) Ronald Cornet et al.   BMC Medical Informatics and Decision Making

Assessing activity and toxicity of drugs in silico based on DNA structure

(2008) Virendra B. Mahesh et al.   MEDICINAL CHEMISTRY RESEARCH

Structure alerts for carcinogenicity, and the Salmonella assay system: A novel insight through the chemical relational databases technology

(2008) R BENIGNI et al.   MUTATION RESEARCH-REVIEWS IN MUTATION RESEARCH

Comparative Toxicogenomics Database: a knowledgebase and discovery tool for chemical-gene-disease networks

(2008) A. P. Davis et al.   NUCLEIC ACIDS RESEARCH

Drug Target Identification Using Side-Effect Similarity

(2008) M. Campillos et al.   SCIENCE

ACToR — Aggregated Computational Toxicology Resource

(2008) Richard Judson et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

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