DOI: 10.1002/cem.1296. Applicability domain for <i>in silico</i> models to achieve accuracy of experimental measurements

Applicability domain for in silico models to achieve accuracy of experimental measurements

10.1002/cem.1296

Crossref journal-article

Wiley

Journal of Chemometrics (311)

Abstract

AbstractThe accuracy of in silico models can be inhomogeneous: models can show excellent performance on some chemical subspaces but have low accuracy on others. We show that applicability domain (AD) approaches can differentiate reliable and non‐reliable predictions and identify those with experimental accuracy for both regression and classification models. For reliably predicted molecules, the predicted values can be used instead of experimental measurements. This can halve time and costs of experimental measurements. The developed classification models for AMES mutagenicity test and CYP450 inhibition, which are important drug discovery properties, are publicly available at the online chemical database and modeling environment (OCHEM) site http://qspr.eu Copyright © 2010 John Wiley & Sons, Ltd.

Bibliography

Sushko, I., Novotarskyi, S., KÃ¶rner, R., Pandey, A. K., Kovalishyn, V. V., Prokopenko, V. V., & Tetko, I. V. (2010). Applicability domain for in silico models to achieve accuracy of experimental measurements. Journal of Chemometrics, 24(3â4), 202â208. Portico.

Authors 7

Iurii Sushko (first)
Sergii Novotarskyi (additional)
Robert Körner (additional)
Anil Kumar Pandey (additional)
Vasily V. Kovalishyn (additional)
Volodymyr V. Prokopenko (additional)
Igor V. Tetko (additional)

References 28 Referenced 89

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10.1002/(SICI)1099-128X(199705)11:3<181::AID-CEM459>3.0.CO;2-7
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{'key': 'e_1_2_1_13_2', 'first-page': '185', 'article-title': 'Associative neural network', 'volume': '458', 'author': 'Tetko IV', 'year': '2008', 'journal-title': 'Methods Mol. Biol.'} / Methods Mol. Biol. / Associative neural network by Tetko IV (2008)
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{'key': 'e_1_2_1_20_2', 'first-page': '80', 'volume-title': 'Applicability Domain for Classification problems', 'author': 'Sushko I', 'year': '2009'} / Applicability Domain for Classification problems by Sushko I (2009)
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Dates

Type	When
Created	15 years, 4 months ago (April 8, 2010, 3:38 a.m.)
Deposited	1 year, 11 months ago (Aug. 31, 2023, 12:52 a.m.)
Indexed	3 weeks ago (Aug. 2, 2025, 12:16 a.m.)
Issued	15 years, 5 months ago (March 1, 2010)
Published	15 years, 5 months ago (March 1, 2010)
Published Online	15 years, 4 months ago (April 8, 2010)
Published Print	15 years, 5 months ago (March 1, 2010)

Funders 0

None

BibTeX

@article{Sushko_2010, title={Applicability domain for in silico models to achieve accuracy of experimental measurements}, volume={24}, ISSN={1099-128X}, url={http://dx.doi.org/10.1002/cem.1296}, DOI={10.1002/cem.1296}, number={3–4}, journal={Journal of Chemometrics}, publisher={Wiley}, author={Sushko, Iurii and Novotarskyi, Sergii and Körner, Robert and Pandey, Anil Kumar and Kovalishyn, Vasily V. and Prokopenko, Volodymyr V. and Tetko, Igor V.}, year={2010}, month=mar, pages={202–208} }

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