An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

(2016) Ann M. Richard et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

(2016) Denis Fourches et al.   Journal of Chemical Information and Modeling

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

(2016) Igor V. Tetko et al.   Journal of Cheminformatics

Open Source Bayesian Models. 2. Mining a “Big Dataset” To Create and Validate Models with ChEMBL

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Tales from the war on error: the art and science of curating QSAR data

(2015) Marvin Waldman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

InChI, the IUPAC International Chemical Identifier

(2015) Stephen R Heller et al.   Journal of Cheminformatics

Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

(2013) Kamel Mansouri et al.   Journal of Chemical Information and Modeling

Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding

(2013) Svetoslav H Slavov et al.   Journal of Cheminformatics

Global QSAR modeling of LogP values of phenethylamines acting as adrenergic alpha-1 receptor agonists

(2013) Mukesh Yadav et al.   Interdisciplinary Sciences-Computational Life Sciences

Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling

(2012) Kamel Mansouri et al.   CHEMOSPHERE

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps

(2012) Alex M. Clark et al.   Molecular Informatics

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

(2011) Barun Bhhatarai et al.   Molecular Informatics

Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural Networks

(2010) Davide Ballabio et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comments on the Definition of theQ2Parameter for QSAR Validation

(2009) Viviana Consonni et al.   Journal of Chemical Information and Modeling

Repeated double cross validation

(2009) Peter Filzmoser et al.   JOURNAL OF CHEMOMETRICS

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

(2009) Sean Ekins et al.   LAB ON A CHIP

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Are the Chemical Structures in Your QSAR Correct?

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