Comparison of different approaches to define the applicability domain of QSAR models.

  title={Comparison of different approaches to define the applicability domain of QSAR models.},
  author={Faizan Sahigara and Kamel Mansouri and Davide Ballabio and Andrea Mauri and Viviana Consonni and Roberto Todeschini},
  volume={17 5},
One of the OECD principles for model validation requires defining the Applicability Domain (AD) for the QSAR models. This is important since the reliable predictions are generally limited to query chemicals structurally similar to the training compounds used to build the model. Therefore, characterization of interpolation space is significant in defining the AD and in this study some existing descriptor-based approaches performing this task are discussed and compared by implementing them on… CONTINUE READING
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