Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1021/ci0503762 |
| Title (Primary) | Model selection based on structural similarity - method description and application to water solubility prediction |
| Author | Kühne, R.
; Ebert, R.U.; Schüürmann, G. |
| Source Titel | Journal of Chemical Information and Modeling |
| Year | 2006 |
| Department | OEC |
| Volume | 46 |
| Issue | 2 |
| Page From | 636 |
| Page To | 641 |
| Language | englisch |
| Abstract | A method is introduced that allows one to select, for a given property and compound, among several prediction methods the presumably best-performing scheme based on prediction errors evaluated for structurally similar compounds. The latter are selected through analysis of atom-centered fragments (ACFs) in accord with a k nearest neighbor procedure in the two-dimensional structural space. The approach is illustrated with seven estimation methods for the water solubility of organic compounds and a reference set of 1876 compounds with validated experimental values. The discussion includes a comparison with the similarity-based error correction as an alternative approach to improve the performance of prediction methods and an extension that enables an ad hoc specification of the application domain. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=2807 |
| Kühne, R., Ebert, R.U., Schüürmann, G. (2006): Model selection based on structural similarity - method description and application to water solubility prediction J. Chem Inf. Model. 46 (2), 636 - 641 10.1021/ci0503762 |
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