Literature DB >> 28135672

Binary classification of imbalanced datasets using conformal prediction.

Ulf Norinder1, Scott Boyer2.   

Abstract

Aggregated Conformal Prediction is used as an effective alternative to other, more complicated and/or ambiguous methods involving various balancing measures when modelling severely imbalanced datasets. Additional explicit balancing measures other than those already apart of the Conformal Prediction framework are shown not to be required. The Aggregated Conformal Prediction procedure appears to be a promising approach for severely imbalanced datasets in order to retrieve a large majority of active minority class compounds while avoiding information loss or distortion.
Copyright © 2017 Elsevier Inc. All rights reserved.

Keywords:  Aggregated conformal prediction; Imbalanced datasets; QSAR; Signature descriptors; Support vector machines

Mesh:

Year:  2017        PMID: 28135672     DOI: 10.1016/j.jmgm.2017.01.008

Source DB:  PubMed          Journal:  J Mol Graph Model        ISSN: 1093-3263            Impact factor:   2.518


  10 in total

1.  Maximizing gain in high-throughput screening using conformal prediction.

Authors:  Fredrik Svensson; Avid M Afzal; Ulf Norinder; Andreas Bender
Journal:  J Cheminform       Date:  2018-02-21       Impact factor: 5.514

2.  Efficient iterative virtual screening with Apache Spark and conformal prediction.

Authors:  Laeeq Ahmed; Valentin Georgiev; Marco Capuccini; Salman Toor; Wesley Schaal; Erwin Laure; Ola Spjuth
Journal:  J Cheminform       Date:  2018-03-01       Impact factor: 5.514

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

Authors:  Ulf Norinder; Glenn Myatt; Ernst Ahlberg
Journal:  Biomolecules       Date:  2018-08-29

4.  QSAR modelling of a large imbalanced aryl hydrocarbon activation dataset by rational and random sampling and screening of 80,086 REACH pre-registered and/or registered substances.

Authors:  Kyrylo Klimenko; Sine A Rosenberg; Marianne Dybdahl; Eva B Wedebye; Nikolai G Nikolov
Journal:  PLoS One       Date:  2019-03-14       Impact factor: 3.240

5.  Structure-activity relationship-based chemical classification of highly imbalanced Tox21 datasets.

Authors:  Gabriel Idakwo; Sundar Thangapandian; Joseph Luttrell; Yan Li; Nan Wang; Zhaoxian Zhou; Huixiao Hong; Bei Yang; Chaoyang Zhang; Ping Gong
Journal:  J Cheminform       Date:  2020-10-27       Impact factor: 5.514

6.  Combining In Vivo Data with In Silico Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction.

Authors:  Sankalp Jain; Ulf Norinder; Sylvia E Escher; Barbara Zdrazil
Journal:  Chem Res Toxicol       Date:  2020-12-21       Impact factor: 3.739

7.  Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification.

Authors:  Anita Rácz; Dávid Bajusz; Károly Héberger
Journal:  Molecules       Date:  2021-02-19       Impact factor: 4.411

8.  ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities.

Authors:  Marina Garcia de Lomana; Andrea Morger; Ulf Norinder; Roland Buesen; Robert Landsiedel; Andrea Volkamer; Johannes Kirchmair; Miriam Mathea
Journal:  J Chem Inf Model       Date:  2021-06-21       Impact factor: 4.956

9.  Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction.

Authors:  Samuel Lampa; Jonathan Alvarsson; Staffan Arvidsson Mc Shane; Arvid Berg; Ernst Ahlberg; Ola Spjuth
Journal:  Front Pharmacol       Date:  2018-11-06       Impact factor: 5.810

10.  Machine Learning Strategies When Transitioning between Biological Assays.

Authors:  Staffan Arvidsson McShane; Ernst Ahlberg; Tobias Noeske; Ola Spjuth
Journal:  J Chem Inf Model       Date:  2021-06-21       Impact factor: 4.956

  10 in total

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