Automated Inference of Chemical Discriminants of Biological Activity.

@article{Raschka2018AutomatedIO,
  title={Automated Inference of Chemical Discriminants of Biological Activity.},
  author={Sebastian Raschka and Anne M. Scott and Mar Huertas and Weiming Li and Leslie A. Kuhn},
  journal={Methods in molecular biology},
  year={2018},
  volume={1762},
  pages={307-338}
}
Ligand-based virtual screening has become a standard technique for the efficient discovery of bioactive small molecules. Following assays to determine the activity of compounds selected by virtual screening, or other approaches in which dozens to thousands of molecules have been tested, machine learning techniques make it straightforward to discover the… CONTINUE READING