Determination of “fitness-for-purpose” of quantitative structure-activity relationship (QSAR) models to predict (eco-)toxicological endpoints for regulatory use

Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps

(2020) Mihir S. Date et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Skin sensitization in silico protocol

(2020) Candice Johnson et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Incorporating lines of evidence from New Approach Methodologies (NAMs) to reduce uncertainties in a category based read-across: A case study for repeated dose toxicity

(2020) Cynthia B. Pestana et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure-toxicity relationship

(2019) Ranita Pal et al.   Chemical Biology & Drug Design

The next generation blueprint of computational toxicology at the U.S. Environmental Protection Agency

(2019) Russell S Thomas et al.   TOXICOLOGICAL SCIENCES

In silico prediction of chemical reproductive toxicity using machine learning

(2019) Changsheng Jiang et al.   JOURNAL OF APPLIED TOXICOLOGY

An In Silico Model for Predicting Drug-Induced Hepatotoxicity

(2019) Shuaibing He et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Multiple toxicity endpoint–structure relationships for substituted phenols and anilines

(2019) Fangyou Yan et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Identification and description of the uncertainty, variability, bias and influence in quantitative structure-activity relationships (QSARs) for toxicity prediction

(2019) Mark T.D. Cronin et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Genetic toxicology in silico protocol

(2019) Catrin Hasselgren et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Toxicity prediction of small drug molecules of androgen receptor using multilevel ensemble model

(2019) Vishan Kumar Gupta et al.   Journal of Bioinformatics and Computational Biology

Mathematical modeling of cytotoxicity of metal oxide nanoparticles using the index of ideality correlation criteria

(2019) Shahin Ahmadi   CHEMOSPHERE

Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods

(2019) Yuxing Hao et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches

(2018) Luana de Morais e Silva et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach

(2018) Feng Luan et al.   MOLECULES

In silico toxicology protocols

(2018) Glenn J. Myatt et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Use of the index of ideality of correlation to improve models of eco-toxicity

(2018) Alla P. Toropova et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

(2018) Geven Piir et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

A framework to establish credibility of computational models in biology

(2017) Eann A. Patterson et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

Lessons learned from read-across case studies for repeated-dose toxicity

(2017) Terry W. Schultz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

The Role of Omics in the Application of Adverse Outcome Pathways for Chemical Risk Assessment

(2017) Erica K. Brockmeier et al.   TOXICOLOGICAL SCIENCES

Improving confidence in (Q)SAR predictions under Canada’s Chemicals Management Plan – a chemical space approach$

(2016) S. A. Kulkarni et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Establishing Good Computer Modelling Practice (GCMP) in the Prediction of Chemical Toxicity

(2015) Philip N. Judson et al.   Molecular Informatics

An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis

(2008) S.J. Enoch et al.   CHEMOSPHERE

Are the Chemical Structures in Your QSAR Correct?

(2008) Douglas Young et al.   Quantitative structure-activity relationships & combinatorial science