A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR

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

Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers

(2012) Rima Hajjo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Pitfalls of supervised feature selection

(2009) Pawel Smialowski et al.   BIOINFORMATICS

Repeated double cross validation

(2009) Peter Filzmoser et al.   JOURNAL OF CHEMOMETRICS

The C1C2: A framework for simultaneous model selection and assessment

(2008) Martin Eklund et al.   BMC BIOINFORMATICS