Model selection based on structural similarity-method description and application to water solubility prediction.
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.
Department of Ecological Chemistry, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany.
Ralph
R
Kühne
Ralf-Uwe
RU
Ebert
Gerrit
G
Schüürmann