A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood

Simultaneous Prediction of four ATP-binding Cassette Transporters’ Substrates Using Multi-label QSAR

(2016) Natália Aniceto et al.   Molecular Informatics

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses

(2014) Hiromasa Kaneko et al.   Journal of Chemical Information and Modeling

Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions

(2014) Pau Carrió et al.   Journal of Chemical Information and Modeling

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

(2014) Yurii Sushko et al.   Journal of Cheminformatics

Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study

(2013) Mohsen Shahlaei   CHEMICAL REVIEWS

Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions

(2013) U. Sahlin et al.   Molecular Informatics

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

(2013) Faizan Sahigara et al.   Journal of Cheminformatics

QSAR Models for P-Glycoprotein Transport Based on a Highly Consistent Data Set

(2012) Fabio Broccatelli   Journal of Chemical Information and Modeling

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

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

A review of feature selection methods on synthetic data

(2012) Verónica Bolón-Canedo et al.   KNOWLEDGE AND INFORMATION SYSTEMS

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Towards better understanding of feature-selection or reduction techniques for Quantitative Structure–Activity Relationship models

(2012) Mohammad Goodarzi et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network

(2011) Natalja Fjodorova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Applicability domain for in silico models to achieve accuracy of experimental measurements

(2010) Iurii Sushko et al.   JOURNAL OF CHEMOMETRICS

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

(2009) Horvath Dragos et al.   Journal of Chemical Information and Modeling

Kernel bandwidth optimization in spike rate estimation

(2009) Hideaki Shimazaki et al.   JOURNAL OF COMPUTATIONAL NEUROSCIENCE

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