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The application of conformal prediction to the drug discovery process
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
2015 (English)In: Annals of Mathematics and Artificial Intelligence, ISSN 1012-2443, E-ISSN 1573-7470, Vol. 74, no 1-2, 117-132 p.Article in journal (Refereed) Published
Abstract [en]

QSAR modeling is a method for predicting properties, e.g. the solubility or toxicity, of chemical compounds using machine learning techniques. QSAR is in widespread use within the pharmaceutical industry to prioritize compounds for experimental testing or to alert for potential toxicity during the drug discovery process. However, the confidence or reliability of predictions from a QSAR model are difficult to accurately assess. We frame the application of QSAR to preclinical drug development in an off-line inductive conformal prediction framework and apply it prospectively to historical data collected from four different assays within AstraZeneca over a time course of about five years. The results indicate weakened validity of the conformal predictor due to violations of the randomness assumption. The validity can be strengthen by adopting semi-off-line conformal prediction. The non-randomness of the data prevents exactly valid predictions but comparisons to the results of a traditional QSAR procedure applied to the same data indicate that conformal predictions are highly useful in the drug discovery process.

Place, publisher, year, edition, pages
2015. Vol. 74, no 1-2, 117-132 p.
Keyword [en]
QSAR, Conformal prediction, Drug discovery, Temporal model updating
National Category
Pharmaceutical Sciences Pharmacology and Toxicology
URN: urn:nbn:se:uu:diva-257004DOI: 10.1007/s10472-013-9378-2ISI: 000355747600007OAI: oai:DiVA.org:uu-257004DiVA: diva2:828477
Available from: 2015-06-30 Created: 2015-06-29 Last updated: 2015-06-30Bibliographically approved

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Eklund, Martin
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