Detecting “bad” regression models: multicriteria fitness functions in regression analysis

Beware of q2!

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

Engineering, Quantum Computing, Post-quantum Cryptography +4

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar · QSAR & Combinatorial Science · 2003 · 2.1K citations

Engineering, Machine Learning, Behavioral Decision Making +23

Subset Selection in Regression

Technometrics · 2003 · 1.5K citations

Prediction Formula, Engineering, Data Science +10

Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

David Rogers, A. J. Hopfinger · Journal of Chemical Information and Computer Sciences · 1994 · 976 citations

Engineering, Biomolecular Structure Prediction, Genetics +27

Chance factors in studies of quantitative structure-activity relationships

John G. Topliss, Robert P. Edwards · Journal of Medicinal Chemistry · 1979 · 674 citations