QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality

Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties

(2012) Matthew D. Segall   CURRENT PHARMACEUTICAL DESIGN

Strategies for the generation, validation and application ofin silicoADMET models in lead generation and optimization

(2012) Matthew Paul Gleeson et al.   Expert Opinion on Drug Metabolism & Toxicology

Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest

(2012) Robert P. Sheridan   Journal of Chemical Information and Modeling

Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain

(2012) Andrew G. Leach et al.   MedChemComm

Automated QSAR with a Hierarchy of Global and Local Models

(2011) David J. Wood et al.   Molecular Informatics

A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions

(2011) Ullrika Sahlin et al.   Molecular Informatics

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

(2010) Iurii Sushko et al.   Journal of Chemical Information and Modeling

Beyond Profiling: Using ADMET Models to Guide Decisions

(2009) Matthew Segall et al.   CHEMISTRY & BIODIVERSITY

Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis

(2009) Britta Nisius et al.   Journal of Chemical Information and Modeling

Chemical Domain of QSAR Models from Atom-Centered Fragments

(2009) Ralph Kühne et al.   Journal of Chemical Information and Modeling

Repeated double cross validation

(2009) Peter Filzmoser et al.   JOURNAL OF CHEMOMETRICS

DPRESS: Localizing estimates of predictive uncertainty

(2009) Robert D Clark   Journal of Cheminformatics

The C1C2: A framework for simultaneous model selection and assessment

(2008) Martin Eklund et al.   BMC BIOINFORMATICS

Comparison of approaches for estimating reliability of individual regression predictions

(2008) Zoran Bosnić et al.   DATA & KNOWLEDGE ENGINEERING

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

(2008) Steven W. Muchmore et al.   Journal of Chemical Information and Modeling

QSAR: dead or alive?

(2008) Arthur M. Doweyko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The importance of the domain of applicability in QSAR modeling

(2008) Shane Weaver et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING