Novel criteria for elimination of the outliers in QSPR studies, when the `forward stepwise' procedure is used

DOI10.1007/S10910-019-01036-XMaRDI QIDQ2322237zbMATH OpenOpenAlexWikidataFDO

Authors Laszlo Tarko

Publication date 4 September 2019

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-019-01036-x

zbMATH Keywords

outliersdrug designforward stepwiseQSPR/QSAR

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40)

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Cites work

• scientific article; zbMATH DE number 3874435 (Why is no real title available?)
• A NEW MEASURE OF RANK CORRELATION
• A selection method for molecular descriptors and QSPR equations
• Data Mining and Knowledge Discovery Handbook
• Data mining. The textbook
• Mathematical function for the identification of molecular fragments as chemical groups
• NOTES ON CONTINUOUS STOCHASTIC PHENOMENA
• On electronegativity and chemical hardness relationships with aromaticity
• Resistant outlier rules and the non-Gaussian case.
• Sample Criteria for Testing Outlying Observations
• THE EFFICIENCY OF STATISTICAL TOOLS AND A CRITERION FOR THE REJECTION OF OUTLYING OBSERVATIONS
• The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies
• The problem of outlier tests in sample surveys

Cited in

(3)

• A selection method for molecular descriptors and QSPR equations
• Influence of calibration and validation sets' similarity on the result of external validation test
• Alternative algorithm for the search of an optimal set of descriptors in QSAR-QSPR studies

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