QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Toxicity of 58 substituted anilines and phenols to algae Pseudokirchneriella subcapitata and bacteria Vibrio fischeri: Comparison with published data and QSARs

(2011) Villem Aruoja et al.   CHEMOSPHERE

Conformation-Dependent QSPR Models: logPOW

(2011) Markus Muehlbacher et al.   Journal of Chemical Information and Modeling

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

(2011) Partha Pratim Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Occurrence, distribution and fluxes of benzotriazoles along the German large river basins into the North Sea

(2011) Hendrik Wolschke et al.   WATER RESEARCH

QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure

(2010) Ester Papa et al.   GREEN CHEMISTRY

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

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones

(2010) Barun Bhhatarai  et al.   Molecular Informatics

ISIDA Property-Labelled Fragment Descriptors

(2010) Fiorella Ruggiu et al.   Molecular Informatics

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 1. Aromatic amines

(2010) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Evaluation of the OECD (Q)SAR Application Toolbox and Toxtree for predicting and profiling the carcinogenic potential of chemicals

(2010) E. Mombelli et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Estimating the toxicities of organic chemicals in activated sludge process

(2010) Alan R. Katritzky et al.   WATER RESEARCH

Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning

(2010) B. Bhhatarai et al.   WATER RESEARCH

Comments on the Definition of theQ2Parameter for QSAR Validation

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

The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

(2009) Jiazhong Li et al.   MOLECULAR DIVERSITY

ECOSAR model performance with a large test set of industrial chemicals

(2008) Peter Reuschenbach et al.   CHEMOSPHERE

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

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

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling

QSAR: dead or alive?

(2008) Arthur M. Doweyko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Are the Chemical Structures in Your QSAR Correct?

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

Regulatory Perspectives in the Use and Validation of QSAR. A Case Study: DEMETRA Model forDaphniaToxicity

(2007) Chiara Porcelli et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)

(2007) Stephen R. Johnson   Journal of Chemical Information and Modeling