External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean-Reference-Cited by-同舟云学术

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean

Published:2008-10-28 Issue:11 Volume:48 Page:2140-2145
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Schüürmann Gerrit¹,Ebert Ralf-Uwe¹,Chen Jingwen¹,Wang Bin¹,Kühne Ralph¹

Affiliation:

1. Department of Ecological Chemistry, UFZ Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany, and Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116024, China

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci800253u

Reference31 articles.

1. BC(DEF) parameters. 2. An empirical structure-based scheme for the prediction of some physical properties

2. Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies

3. Estimating the Error Rate of a Prediction Rule: Improvement on Cross-Validation

4. Better Bootstrap Confidence Intervals

5. An efficient UMP2 program

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