Chemoinformatic Classification Methods and their Applicability Domain

The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity

(2015) Robert P. Sheridan   Journal of Chemical Information and Modeling

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

(2015) Isidro Cortés-Ciriano et al.   Molecular Informatics

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Guest editors’ preface to the special issue on conformal prediction and its applications

(2014) Harris Papadopoulos et al.   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

Model selection of Gaussian kernel PCA for novelty detection

(2014) Yingchao Xiao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses

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

A review of novelty detection

(2014) Marco A.F. Pimentel et al.   SIGNAL PROCESSING

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

(2014) Désirée Baumann et al.   Journal of Cheminformatics

Locally centred Mahalanobis distance: A new distance measure with salient features towards outlier detection

(2013) Roberto Todeschini et al.   ANALYTICA CHIMICA ACTA

Cross-conformal predictors

(2013) Vladimir Vovk   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

The application of conformal prediction to the drug discovery process

(2013) Martin Eklund et al.   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

(2013) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Using Random Forest To Model the Domain Applicability of Another Random Forest Model

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Conditional validity of inductive conformal predictors

(2013) Vladimir Vovk   MACHINE LEARNING

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

Local outlier detection reconsidered: a generalized view on locality with applications to spatial, video, and network outlier detection

(2012) Erich Schubert et al.   DATA MINING AND KNOWLEDGE DISCOVERY

Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

(2012) Roberto Todeschini et al.   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

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

(2012) Michael Reutlinger et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

No Longer Confidential: Estimating the Confidence of Individual Regression Predictions

(2012) Sebastian Briesemeister et al.   PLoS One

A survey on unsupervised outlier detection in high-dimensional numerical data

(2012) Arthur Zimek et al.   Statistical Analysis and Data Mining

One-class classifiers

(2011) Richard G. Brereton   JOURNAL OF CHEMOMETRICS

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

The One-Class Classification Approach to Data Description and to Models Applicability Domain

(2010) Igor I. Baskin et al.   Molecular Informatics

Estimation of the applicability domain of kernel-based machine learning models for virtual screening

(2010) Nikolas Fechner et al.   Journal of Cheminformatics

Anomaly detection

(2009) Varun Chandola et al.   ACM COMPUTING SURVEYS

Computational mapping tools for drug discovery

(2009) Yan A. Ivanenkov et al.   DRUG DISCOVERY TODAY

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

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