Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction

Biomolecules
Ulf NorinderErnst Ahlberg

Abstract

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.

References

Jan 11, 2000·Journal of Chemical Information and Computer Sciences·G RobertsP E Blower
Jun 7, 2005·Regulatory Toxicology and Pharmacology : RTP·Allan B BaileyMichelle L Twaroski
May 7, 2010·Expert Opinion on Drug Metabolism & Toxicology·Aleksandra Mostrag-SzlichtyngAndrew P Worth
Aug 21, 2010·Critical Reviews in Toxicology·S J Enoch, M T D Cronin
Feb 18, 2016·Regulatory Toxicology and Pharmacology : RTP·Ernst AhlbergGlenn J Myatt
Apr 19, 2016·SAR and QSAR in Environmental Research·U NorinderP L Andersson
Jan 31, 2017·Journal of Molecular Graphics & Modelling·Ulf Norinder, Scott Boyer
Jun 20, 2017·Journal of Chemical Information and Modeling·Jiangming SunHongming Chen

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Citations

Apr 24, 2019·SAR and QSAR in Environmental Research·U NorinderJ L Medina-Franco
Jun 7, 2019·Biomolecules·Pedro J Ballester
Dec 1, 2020·Drug Discovery Today·Lewis H MervinOla Engkvist
Apr 26, 2021·Environmental Science and Pollution Research International·Rajnish KumarMd Sahab Uddin
Jun 11, 2021·Journal of Medicinal Chemistry·Igor ShamovskyChristian Tyrchan
Jun 22, 2021·Journal of Chemical Information and Modeling·Staffan Arvidsson McShaneOla Spjuth
Aug 28, 2021·Environment International·Sridhar Chinthakindi, Kurunthachalam Kannan

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Software Mentioned

learn
Scikit
Leadscope
Derek Nexus
OECD Toolbox
nonconformist package
CAESAR
Lazar
MultiCASE
learn RandomForestClassifier

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