The Use of Pseudo-Equilibrium Constant Affords Improved QSAR Models of Human Plasma Protein Binding

Random Forests

Leo Breiman · Machine Learning · 2001 · 126.2K citations · Full text

LIBSVM

Chih-Chung Chang, Chih‐Jen Lin · ACM Transactions on Intelligent Systems and Technology · 2011 · 41.3K citations

Computing, Computer Science, Machine Learning +12

Random Forest:  A Classification and Regression Tool for Compound Classification and QSAR Modeling

Vladimir Svetnik, Andy Liaw, Christopher Tong et al. · Journal of Chemical Information and Computer Sciences · 2003 · 3.6K citations

Computing, Medicinal Chemistry, Drug Discovery +16

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 · 2.2K citations

Pharmacy, Medicinal Chemistry, Drug Design +16

y-Randomization and Its Variants in QSPR/QSAR

Christoph Rücker, Gerta Rücker, Markus Meringer · Journal of Chemical Information and Modeling · 2007 · 937 citations

Pharmacy, Biostatistics, Medicinal Chemistry +14