Statistical molecular design of balanced compound libraries for QSAR modeling.

@article{Linusson2010StatisticalMD,
  title={Statistical molecular design of balanced compound libraries for QSAR modeling.},
  author={Anna Linusson and Mikael Elofsson and Ida E. Andersson and Markus K. Dahlgren},
  journal={Current medicinal chemistry},
  year={2010},
  volume={17 19},
  pages={
          2001-16
        }
}
A fundamental step in preclinical drug development is the computation of quantitative structure-activity relationship (QSAR) models, i.e. models that link chemical features of compounds with activities towards a target macromolecule associated with the initiation or progression of a disease. QSAR models are computed by combining information on the physicochemical and structural features of a library of congeneric compounds, typically assembled from two or more building blocks, and biological… CONTINUE READING
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