Pre-processing Feature Selection for Improved C&RT Models for Oral Absorption

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Newby, Danielle ; Freitas, Alex. A. ; Ghafourian, Taravat
  • Publisher: Figshare
  • Related identifiers: doi: 10.1021/ci400378j.s001
  • Subject: Biochemistry | Genetics | Molecular Biology | Evolutionary Biology | Cancer | QSAR | feature selection technique | feature selection methods | approach | filter feature selection methods | misclassification costs | forest predictor importance method | descriptor | feature selection algorithm | absorption data sets | model
    • FOR: 69999 Biological Sciences not elsewhere classified | 19999 Mathematical Sciences not elsewhere classified | 39999 Chemical Sciences not elsewhere classified | 80699 Information Systems not elsewhere classified

There are currently thousands of molecular descriptors that can be calculated to represent a chemical compound. Utilizing all molecular descriptors in Quantitative Structure–Activity Relationships (QSAR) modeling can result in overfitting, decreased interpre... View more
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