Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids.

@article{AlvarezGinarte2013IntegrationOL,
  title={Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids.},
  author={Yoanna Mar{\'i}a Alvarez-Ginarte and Luis Alberto Montero-Cabrera and Jos{\'e} Manuel Garc{\'i}a-de la Vega and Alberto Bencomo-Mart{\'i}nez and Amaury Pupo and Alina Agramonte-Delgado and Yovani Marrero-Ponce and Jos{\'e} Alberto Ruiz-Garc{\'i}a and Hans Mikosch},
  journal={The Journal of steroid biochemistry and molecular biology},
  year={2013},
  volume={138},
  pages={348-58}
}
Parallel ligand- and structure-based virtual screenings of 269 steroids with anabolic activity evaluated in vivo were performed. The quantitative structure-activity relationship (QSAR) model expressed by selected descriptors as the octanol-water partition coefficient, the molar volume and the quantum mechanical calculated charge values on atoms C1, C2, C5… CONTINUE READING