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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

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title

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models (English)

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main subject

drug discovery

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Quantitative Structure–Property Relationship

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1

Alexander Tropsha

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author name string

Paola Gramatica

series ordinal

2

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Vijay?K. Gombar

series ordinal

3

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publication date

April 2003

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published in

QSAR and Combinatorial Science

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volume

22

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issue

1

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page(s)

69-77

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cites work

QSAR for boiling points of "small" sulfides. Are the "high-quality structure-property-activity regressions" the real high quality QSAR models?

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI0001637

Development of quantitative structure-activity relationship and classification models for a set of carbonic anhydrase inhibitors

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7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI0100696

Toward an optimal procedure for variable selection and QSAR model building

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7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI010291A

Classification of environmental estrogens by physicochemical properties using principal component analysis and hierarchical cluster analysis

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7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI000333F

Construction of high-quality structure-property-activity regressions: the boiling points of sulfides

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI990115Q

Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI000450A

Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI9700945

QSAR and k-nearest neighbor classification analysis of selective cyclooxygenase-2 inhibitors using topologically-based numerical descriptors

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI010073H

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI980033M

Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis

1 reference

7 December 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI990437U

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DOI

10.1002/QSAR.200390007

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ResearchGate publication ID

229795249

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(Q56432345)

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

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