Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

@article{Horvath2009PredictingTP,
  title={Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models},
  author={Dragos Horvath and Gilles Marcou and Alexandre Varnek},
  journal={Journal of Chemical Information and Modeling},
  year={2009},
  volume={49},
  pages={1762-1776}
}
The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative Structure-Activity Relationships (QSARs). AD models are conceived as meta-models μμ designed to associate an untrustworthiness score to any molecule M subject to property prediction by a QSAR model μ. Untrustworthiness scores or “AD metrics” Ψμ(M) are an expression of the relationship between M (represented by its descriptors in chemical space… CONTINUE READING

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