QSPR for predicting the hydrophile-lipophile balance (HLB) of non-ionic surfactants

Beware of q2!

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.6K citations

Engineering, Quantum Computing, Post-quantum Cryptography +4

Principles of QSAR models validation: internal and external

Paola Gramatica · QSAR & Combinatorial Science · 2007 · 2.1K citations · Full text

Preclinical Therapeutics, Engineering, Verification And Validation +20

y-Randomization and Its Variants in QSPR/QSAR

Christoph Rücker, Gerta Rücker, Markus Meringer · Journal of Chemical Information and Modeling · 2007 · 895 citations

Engineering, Molecular Biology, Feature Selection +16

On a simple approach for determining applicability domain of QSAR models

Kunal Roy, Supratik Kar, Pravin Ambure · Chemometrics and Intelligent Laboratory Systems · 2015 · 742 citations

Systems Pharmacology, Qsar Models, Engineering +14

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

Nicola Chirico, Paola Gramatica · Journal of Chemical Information and Modeling · 2011 · 732 citations · Full text