Digital Filters for Molecular Interaction Field Descriptors | Zendy

Barbosa Euzébio Guimarães | Zendy; Ferreira Márcia Miguel Castro | Zendy

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Digital Filters for Molecular Interaction Field Descriptors

Author(s) -

Barbosa Euzébio Guimarães,

Ferreira Márcia Miguel Castro

Publication year - 2012

Publication title -

molecular informatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.481

H-Index - 68

eISSN - 1868-1751

pISSN - 1868-1743

DOI - 10.1002/minf.201000181

Subject(s) - quantitative structure–activity relationship , computer science , relevance (law) , field (mathematics) , feature selection , selection (genetic algorithm) , molecular descriptor , artificial intelligence , machine learning , data mining , protocol (science) , force field (fiction) , filter (signal processing) , model selection , biological system , mathematics , medicine , alternative medicine , pathology , political science , pure mathematics , law , computer vision , biology

Descriptor properties are often neglected when building 3D‐QSAR models. The relevance of correlation and distribution profiles is tested in terms of the models’ prediction power. A different approach to filter descriptors prior to variable selection is proposed. Additionally, a protocol for molecular interaction field descriptors selection and model validation is presented. The algorithms and protocols presented are quite simple and enable a different and powerful way to create parsimonious interaction field‐based models.

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