SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

Methodology of aiQSAR: a group-specific approach to QSAR modelling

(2019) Kristijan Vukovic et al.   Journal of Cheminformatics

Multivariate comparison of classification performance measures

(2018) Davide Ballabio et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR modeling of ToxCast assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

(2018) Domenico Gadaleta et al.   Journal of Chemical Information and Modeling

Prediction of Acute Oral Systemic Toxicity Using a Multifingerprint Similarity Approach

(2018) Domenico Alberga et al.   TOXICOLOGICAL SCIENCES

Integrating computational methods to predict mutagenicity of aromatic azo compounds

(2017) Domenico Gadaleta et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Predicting persistence in the sediment compartment with a new automatic software based on the k -Nearest Neighbor ( k -NN) algorithm

(2016) Alberto Manganaro et al.   CHEMOSPHERE

Comparison ofin silicotools for evaluating rat oral acute toxicity

(2015) R. Gonella Diaza et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Generalized Workflow for Generating Highly Predictive in Silico Off-Target Activity Models

(2014) Lennart T. Anger et al.   Journal of Chemical Information and Modeling

The National Library of Medicine’s (NLM) Hazardous Substances Data Bank (HSDB): Background, recent enhancements and future plans

(2014) George Charles Fonger et al.   TOXICOLOGY

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes

(2014)   ALTEX-Alternatives to Animal Experimentation

A k-NN algorithm for predicting oral sub-chronic toxicity in the rat

(2014) Domenico Gadaleta   ALTEX-Alternatives to Animal Experimentation

A generalizable definition of chemical similarity for read-across

(2014) Matteo Floris et al.   Journal of Cheminformatics

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

(2013) T. Ferrari et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest

(2012) Robert P. Sheridan   Journal of Chemical Information and Modeling

Prediction of Acute Mammalian Toxicity Using QSAR Methods: A Case Study of Sulfur Mustard and Its Breakdown Products

(2012) Patricia Ruiz et al.   MOLECULES

Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches

(2011) Yen Low et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Classification and regression trees

(2011) Wei-Yin Loh   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50)

(2010) A. Sazonovas et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization

(2009) Orazio Nicolotti et al.   Journal of Chemical Information and Modeling

Application of Random Forest Approach to QSAR Prediction of Aquatic Toxicity

(2009) Pavel G. Polishchuk et al.   Journal of Chemical Information and Modeling

Prediction of acute mammalian toxicity from QSARs and interspecies correlations

(2009) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling

Acutoxbase, an innovative database for in vitro acute toxicity studies

(2008) Agnieszka Kinsner-Ovaskainen et al.   TOXICOLOGY IN VITRO

A Mini Review of Mammalian Toxicity (Q)SAR Models

(2007) Ivanka Tsakovska et al.   Quantitative structure-activity relationships & combinatorial science