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Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction
Stockholm University, Faculty of Social Sciences, Department of Computer and Systems Sciences. Swetox, Karolinska Institutet, Sweden.ORCID iD: 0000-0003-3107-331X
Number of Authors: 32018 (English)In: Biomolecules, E-ISSN 2218-273X, Vol. 8, no 3, article id 85Article in journal (Refereed) Published
Abstract [en]

The occurrence of mutagenicity in primary aromatic amines has been investigated using conformal prediction. The results of the investigation show that it is possible to develop mathematically proven valid models using conformal prediction and that the existence of uncertain classes of prediction, such as both (both classes assigned to a compound) and empty (no class assigned to a compound), provides the user with additional information on how to use, further develop, and possibly improve future models. The study also indicates that the use of different sets of fingerprints results in models, for which the ability to discriminate varies with respect to the set level of acceptable errors.

Place, publisher, year, edition, pages
2018. Vol. 8, no 3, article id 85
Keywords [en]
aromatic amines, mutagenicity, conformal prediction, confidence, random forest
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:su:diva-162037DOI: 10.3390/biom8030085ISI: 000448394900043PubMedID: 30158463OAI: oai:DiVA.org:su-162037DiVA, id: diva2:1263023
Available from: 2018-11-14 Created: 2018-11-14 Last updated: 2020-02-20Bibliographically approved

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