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

[1] Kubinyi H(1997)QSAR and 3D QSAR in drug design. Part 1: methodology Drug Discov Today 2 457-467

[2] Baumann K(2003)Cross-validation as the objective function of variable selection Trends Anal Chem 22 395-406

[3] Stone M(1974)Cross-validatory choice and assessment of statistical predictions J R Stat Soc Ser B Methodol 36 111-147

[4] Ganeshanandam S(1989)On selecting variables and assessing their performance in linear discriminant analysis Aust J Stat 31 433-447

[5] Krzanowski WJ(2000)On the use of cross-validation to assess performance in multivariate prediction Stat Comput 10 209-229

[6] Jonathan P(2002)Selection bias in gene extraction on the basis of microarray gene-expression data Proc Natl Acad Sci U S A 99 6562-6566

[7] Krzanowski WJ(2005)External cross-validation for unbiased evaluation of protein family detectors: application to allergens Proteins 61 918-925

[8] McCarthy WV(2011)Introduction to machine learning for brain imaging Neuroimage 56 387-399

[9] Ambroise C(2006)Bias in error estimation when using cross-validation for model selection BMC Bioinformatics 7 91-171

[10] McLachlan GJ(2013)Genetic variants and their interactions in disease risk prediction - machine learning and network perspectives BioData Min 6 5-930

[1] Kubinyi H(1997)QSAR and 3D QSAR in drug design. Part 1: methodology Drug Discov Today 2 457-467

[2] Baumann K(2003)Cross-validation as the objective function of variable selection Trends Anal Chem 22 395-406

[3] Stone M(1974)Cross-validatory choice and assessment of statistical predictions J R Stat Soc Ser B Methodol 36 111-147

[4] Ganeshanandam S(1989)On selecting variables and assessing their performance in linear discriminant analysis Aust J Stat 31 433-447

[5] Krzanowski WJ(2000)On the use of cross-validation to assess performance in multivariate prediction Stat Comput 10 209-229

[6] Jonathan P(2002)Selection bias in gene extraction on the basis of microarray gene-expression data Proc Natl Acad Sci U S A 99 6562-6566

[7] Krzanowski WJ(2005)External cross-validation for unbiased evaluation of protein family detectors: application to allergens Proteins 61 918-925

[8] McCarthy WV(2011)Introduction to machine learning for brain imaging Neuroimage 56 387-399

[9] Ambroise C(2006)Bias in error estimation when using cross-validation for model selection BMC Bioinformatics 7 91-171

[10] McLachlan GJ(2013)Genetic variants and their interactions in disease risk prediction - machine learning and network perspectives BioData Min 6 5-930