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Articles

Applicability domain: towards a more formal definitionFootnote$

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Pages 865-881 | Received 15 Aug 2016, Accepted 16 Oct 2016, Published online: 09 Nov 2016

References

  • L. Eriksson, J. Jaworska, A.P. Worth, M.T.D. Cronin, R.M. McDowell, and P. Gramatica, Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs, Environ. Health Perspect. 111 (2003), pp. 1461–1375.
  • M. Mathea, W. Klingspohn, and K. Baumann, Chemoinformatic classification methods and their applicability domain, Mol. Inf. 35 (2016), pp. 160–180.
  • R. Guha, On the interpretation and interpretability of quantitative structure–activity relationship models, J. Comput. Aided Mol. Des. 22 (2008), pp. 857–871.
  • D. Hovarth, G. Marcou, and A. Varnek, Predicting the predictability: A unified approach to the applicability domain problem of QSAR models, J. Chem. Inf. Model. 49 (2009), pp. 1762–1776.
  • R.P. Sheridan, Three useful dimensions for domain applicability in QSAR models using random forest, J. Chem. Inf. Model. 52 (2012), pp. 814–823.
  • I.V. Tetko, P. Bruneau, H.-W. Mewes, D.C. Rohrer, and G.I. Poda, Can we estimate the accuracy of ADME-Tox predictions?, Drug Discov. Today 11 (2006), pp. 700–707.
  • I. Sushko, S. Novotarskyi, R. Körner, A.K. Pandey, A. Cherkasov, J. Li, P. Gramatica, K. Hansen, T. Schroeter, K.-R. Müller, L. Xi, H. Liu, X. Yao, T. Öberg, F. Hormozdiari, P. Dao, C. Sahinalp, R. Todeschini, P. Polishchuk, A. Artemenko, V. Kuz’min, T.M. Martin, D.M. Young, D. Fourches, E. Muratov, A. Tropsha, I. Baskin, D. Horvath, G. Marcou, C. Muller, A. Varnek, V.V. Prokopenko, and I.V. Tetko, Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set, J. Chem. Inf. Model. 50 (2010), pp. 2094–2111.
  • F. Sahigara, K. Mansouri, D. Ballabio, A. Mauri, V. Consonni, and R. Todeschini, Comparison of different approaches to define the applicability domain of QSAR models, Molecules 17 (2012), pp. 4791–4810.
  • M. Toplak, R. Močnik, M. Polajnar, Z. Bosnić, L. Carlsson, C. Hasselgren, J. Demšar, S. Boyer, B. Zupan, and J. Stålring, Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models, J. Chem. Inf. Model. 54 (2014), pp. 431–441.
  • P. Carrió, M. Pinto, G. Ecker, F. Sanz, and M. Pastor, Applicability domain analysis (ADAN): A robust method for assessing the reliability of drug property predictions, J. Chem. Inf. Model. 54 (2014), pp. 1500–1511.
  • R.P. Sheridan, The relative importance of domain applicability metrics for estimating prediction errors in QSAR varies with training set diversity, J. Chem. Inf. Model. 55 (2015), pp. 1098–1107.
  • K. Roy, S. Kar, and P. Ambure, On a simple approach for determining applicability domain of QSAR models, Chemom. Intell. Lab. Syst. 145 (2015), pp. 22–29.
  • D. Gadaleta, G.F. Mangiatordi, M. Catto, A. Carotti, and O. Nicolotti, Applicability domain for QSAR Models: Where theory meets reality, Intern. J. Quant. Struct.-Prop. Relat. 1 (2016), pp. 45–63.
  • U. Norinder, A. Rybacka, and P.L. Andersson, Conformal prediction to define applicability domain – A case study on predicting ER and AR binding, SAR QSAR Environ. Res. 27 (2016), pp. 303–316.

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