title: Digital Filters for Molecular Interaction Field Descriptors.
abstract: 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.
authors.affiliation: University of Campinas - UNICAMP, Campinas, Brazil zip box: 6154, zip code: 13083-970.
authors.forename: Euzébio Guimarães
authors.initials: EG
authors.lastname: Barbosa
authors.affiliation: University of Campinas - UNICAMP, Campinas, Brazil zip box: 6154, zip code: 13083-970. marcia@iqm.unicamp.br.
authors.forename: Márcia Miguel Castro
authors.initials: MM
authors.lastname: Ferreira
keywords: Correlation coefficient; Distribution profiles; MIF descriptors