From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions

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

Assessing toxicological data quality: basic principles, existing schemes and current limitations

(2012) K.R. Przybylak et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A quality alert and call for improved curation of public chemistry databases

(2011) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

(2011) Robert D. Clark et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Reactivity and aquatic toxicity of aromatic compounds transformable to quinone-type Michael acceptors

(2011) F. Bajot et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Data governance in predictive toxicology: A review

(2011) Xin Fu et al.   Journal of Cheminformatics

Thiol Reactivity and Its Impact on the Ciliate Toxicity of α,β-Unsaturated Aldehydes, Ketones, and Esters

(2010) Alexander Böhme et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Reactivity-based toxicity modelling of five-membered heterocyclic compounds: Application toTetrahymena pyriformis

(2010) T.W. Schultz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Experimental Reactivity Parameters for Toxicity Modeling: Application to the Acute Aquatic Toxicity of SN2 Electrophiles toTetrahymena pyriformis

(2009) David W. Roberts et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)

(2008) Chunyan Zhao et al.   CHEMOSPHERE

Definition of the structural domain of the baseline non-polar narcosis model forTetrahymena pyriformis†

(2008) C.M. Ellison et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Are the Chemical Structures in Your QSAR Correct?

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