QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

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

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

(2012) Paola Gramatica et al.   Molecular Informatics

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

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

(2011) Barun Bhhatarai et al.   Molecular Informatics

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

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

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

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

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 study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling

(2008) Jiazhong Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY