QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae
Published 2012 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae
Authors
Keywords
-
Journal
Molecular Informatics
Volume 31, Issue 11-12, Pages 817-835
Publisher
Wiley
Online
2012-11-19
DOI
10.1002/minf.201200075
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now