Journal
MOLECULAR INFORMATICS
Volume 31, Issue 1, Pages 75-84Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201000181
Keywords
Correlation coefficient; Distribution profiles; MIF descriptors
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Funding
- Brazilian Governmental Agency CAPES
- Brazilian Governmental Agency FAPESP
- NIH [P41 RR001081]
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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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