A Probabilistic Approach to Classifying Metabolic Stability

  title={A Probabilistic Approach to Classifying Metabolic Stability},
  author={Anton Schwaighofer and Timon Schroeter and Sebastian Mika and Katja Hansen and Antonius ter Laak and Philip Lienau and Andreas Reichel and Nikolaus Heinrich and Klaus-Robert M{\"u}ller},
  journal={Journal of chemical information and modeling},
  volume={48 4},
Metabolic stability is an important property of drug molecules that should-optimally-be taken into account early on in the drug design process. Along with numerous medium- or high-throughput assays being implemented in early drug discovery, a prediction tool for this property could be of high value. However, metabolic stability is inherently difficult to predict, and no commercial tools are available for this purpose. In this work, we present a machine learning approach to predicting metabolic… CONTINUE READING
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