In silico studies for the rational discovery of anticonvulsant compounds.

  title={In silico studies for the rational discovery of anticonvulsant compounds.},
  author={Ernesto Estrada and Alejandro Pe{\~n}a},
  journal={Bioorganic & medicinal chemistry},
  volume={8 12},
Theoretical models to virtual screening and rational design of anticonvulsant compounds based on a topological substructural molecular design (TOSS-MODE) approach are developed. These models, developed on the basis of data sets of great structural variability, permit the classification of compounds as active/inactive anticonvulsants and predict the quantitative anticonvulsant potency of such compounds. The classification model is applied to a virtual screening of anticonvulsant compounds by… CONTINUE READING

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