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

scientific article (publication date: 2014)

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation is …
instance of (P31):
scholarly articleQ13442814

External links are
P8978DBLP publication IDjournals/jcheminf/BaumannB14
P6179Dimensions Publication ID1032001582
P356DOI10.1186/S13321-014-0047-1
P8608Fatcat IDrelease_eojtn3ezlncplopwlifxfph42q
P3181OpenCitations bibliographic resource ID675166
P932PMC publication ID4260165
P698PubMed publication ID25506400
P5875ResearchGate publication ID269715191

P50authorKnut BaumannQ52083694
P2093author name stringDésirée Baumann
P2860cites workThe Phantom Menace: Omitted Variable Bias in Econometric ResearchQ56028511
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR ModelsQ56432345
Principles of QSAR models validation: internal and externalQ56432346
A survey of cross-validation procedures for model selectionQ56689497
The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?Q56914982
Statistics for High-Dimensional DataQ57256043
Chance Correlation in Variable Subset Regression: Influence of the Objective Function, the Selection Mechanism, and Ensemble AveragingQ64168631
Validation tools for variable subset regressionQ64168637
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulationsQ64168640
Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topologyQ73887710
Submodel Selection and Evaluation in RegressionQ89226415
Random ForestsQ115707260
Bias in error estimation when using cross-validation for model selectionQ21284241
The Elements of Statistical LearningQ22670878
Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival ForestsQ22673963
Unbiased descriptor and parameter selection confirms the potential of proteochemometric modellingQ24805088
PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprintsQ27065420
Cross-validation pitfalls when selecting and assessing regression and classification modelsQ27703014
Statistical strategies for avoiding false discoveries in metabolomics and related experimentsQ27887473
Beware of q2!Q28842863
A comprehensive comparison of random forests and support vector machines for microarray-based cancer classificationQ30482925
Selection bias in gene extraction on the basis of microarray gene-expression dataQ30690335
Molecular decomposition of complex clinical phenotypes using biologically structured analysis of microarray dataQ30981583
Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformaticsQ33344983
The C1C2: a framework for simultaneous model selection and assessmentQ33365442
Assessing the generalizability of prognostic informationQ33540894
Predictions of hot spot residues at protein-protein interfaces using support vector machines.Q33840899
Cross-Validation MethodsQ33873492
Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficientQ34204617
Model selection in ecology and evolutionQ34526098
Genetic variants and their interactions in disease risk prediction - machine learning and network perspectivesQ36710655
Cross-validation of component models: a critical look at current methods.Q37063338
The Problem of OverfittingQ37414344
How to recognize and workaround pitfalls in QSAR studies: a critical reviewQ37597312
Introduction to machine learning for brain imagingQ37822521
A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR.Q39410504
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selectionQ44704169
Development of QSAR models to predict and interpret the biological activity of artemisinin analoguesQ44992314
Conceptual complexity and the bias/variance tradeoffQ45065845
Prognostic significance of gene expression profiles of metastatic neuroblastomas lacking MYCN gene amplificationQ46527475
Assessing model fit by cross-validationQ48017733
Assessing the statistical validity of proteomics based biomarkers.Q51914258
External cross-validation for unbiased evaluation of protein family detectors: application to allergens.Q51962070
Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm.Q51997313
An Introduction to Model Selection.Q52080627
Cross-validation as the objective function for variable-selection techniquesQ52083690
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue1
P921main subjectcross-validationQ541014
quantitative structure-activity relationshipQ766383
P304page(s)47
P577publication date2014-01-01
P1433published inJournal of CheminformaticsQ6294930
P1476titleReliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation
P478volume6