Jörg Simon Wicker Senior Lecturer | School of Computer Science | The University of Auckland
Senior Lecturer | School of Computer Science | The University of Auckland

Publications

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2021

1.

Tam, Jason; Lorsbach, Tim; Schmidt, Sebastian; Wicker, Jörg

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products Journal Article

In: Journal of Cheminformatics, 13 (1), pp. 63, 2021.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, data mining, enviPath, machine learning, metabolic pathways

2.

Chang, Luke; Dost, Katharina; Zhai, Kaiqi; Demontis, Ambra; Roli, Fabio; Dobbie, Gillian; Wicker, Jörg

Intriguing Usage of Applicability Domain: Lessons from Cheminformatics Applied to Adversarial Learning Journal Article

In: arxiv, 2105.00495 , 2021, (preprint).

Abstract | Links | BibTeX | Tags: adversarial learning, cheminformatics, machine learning

3.

Tam, Jason; Lorsbach, Tim; Schmidt, Sebastian; Wicker, Jörg

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products Journal Article

In: ChemRxiv, 2021, (preprint, accepted for publication at the Journal of Cheminformatics).

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, data mining, enviPath, machine learning, metabolic pathways

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products
4.

Stepišnik, Tomaž; Škrlj, Blaž; Wicker, Jörg; Kocev, Dragi

A comprehensive comparison of molecular feature representations for use in predictive modeling Journal Article

In: Computers in Biology and Medicine, 130 , pp. 104197, 2021, ISSN: 0010-4825.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, data mining, enviPath, machine learning, metabolic pathways, molecular feature representation, toxicity

2019

5.

Williams, Jonathan; Stönner, Christof; Edtbauer, Achim; Derstorff, Bettina; Bourtsoukidis, Efstratios; Klüpfel, Thomas; Krauter, Nicolas; Wicker, Jörg; Kramer, Stefan

What can we learn from the air chemistry of crowds? Inproceedings

In: Hansel, Armin; Dunkl, Jürgen (Ed.): 8th International Conference on Proton Transfer Reaction Mass Spectrometry and its Applications, pp. 121-123, Innsbruck University Press, Innsbruck, 2019.

Abstract | Links | BibTeX | Tags: atmospheric chemistry, breath analysis, cheminformatics, cinema data mining, data mining, emotional response analysis, machine learning, movie analysis, smell of fear, sof, time series

2018

6.

Stönner, Christof; Edtbauer, Achim; Derstorff, Bettina; Bourtsoukidis, Efstratios; Klüpfel, Thomas; Wicker, Jörg; Williams, Jonathan

Proof of concept study: Testing human volatile organic compounds as tools for age classification of films Journal Article

In: PLOS One, 13 (10), pp. 1-14, 2018.

Abstract | Links | BibTeX | Altmetric | Tags: atmospheric chemistry, breath analysis, cheminformatics, cinema data mining, data mining, emotional response analysis, machine learning, movie analysis, smell of fear, sof, time series

2017

7.

Latino, Diogo; Wicker, Jörg; Gütlein, Martin; Schmid, Emanuel; Kramer, Stefan; Fenner, Kathrin

Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data Journal Article

In: Environmental Science: Process & Impact, 2017.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, data mining, enviPath, multi-label classification, REST, web services

2016

8.

Wicker, Jörg; Fenner, Kathrin; Kramer, Stefan

A Hybrid Machine Learning and Knowledge Based Approach to Limit Combinatorial Explosion in Biodegradation Prediction Incollection

In: Lässig, Jörg; Kersting, Kristian; Morik, Katharina (Ed.): Computational Sustainability, pp. 75-97, Springer International Publishing, Cham, 2016, ISBN: 978-3-319-31858-5.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, enviPath, machine learning, metabolic pathways, multi-label classification

9.

Wicker, Jörg; Lorsbach, Tim; Gütlein, Martin; Schmid, Emanuel; Latino, Diogo; Kramer, Stefan; Fenner, Kathrin

enviPath - The Environmental Contaminant Biotransformation Pathway Resource Journal Article

In: Nucleic Acid Research, 44 (D1), pp. D502-D508, 2016.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, data mining, enviPath, linked data, machine learning, metabolic pathways, multi-label classification

10.

Williams, Jonathan; Stönner, Christof; Wicker, Jörg; Krauter, Nicolas; Derstorff, Bettina; Bourtsoukidis, Efstratios; Klüpfel, Thomas; Kramer, Stefan

Cinema audiences reproducibly vary the chemical composition of air during films, by broadcasting scene specific emissions on breath Journal Article

In: Scientific Reports, 6 , 2016.

Abstract | Links | BibTeX | Altmetric | Tags: atmospheric chemistry, causality, cheminformatics, data mining, emotional response analysis, smell of fear, sof

2015

11.

Wicker, Jörg; Krauter, Nicolas; Derstorff, Bettina; Stönner, Christof; Bourtsoukidis, Efstratios; Klüpfel, Thomas; Williams, Jonathan; Kramer, Stefan

Cinema Data Mining: The Smell of Fear Inproceedings

In: Proceedings of the 21st ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, pp. 1235-1304, ACM ACM, New York, NY, USA, 2015, ISBN: 978-1-4503-3664-2.

Abstract | Links | BibTeX | Altmetric | Tags: atmospheric chemistry, breath analysis, causality, cheminformatics, cinema data mining, data mining, emotional response analysis, movie analysis, smell of fear, sof, time series

2013

12.

Wicker, Jörg

Large Classifier Systems in Bio- and Cheminformatics PhD Thesis

Technische Universität München, 2013.

Abstract | Links | BibTeX | Tags: biodegradation, bioinformatics, cheminformatics, computational sustainability, data mining, enviPath, machine learning, multi-label classification, multi-relational learning, toxicity

2010

13.

Hardy, Barry; Douglas, Nicki; Helma, Christoph; Rautenberg, Micha; Jeliazkova, Nina; Jeliazkov, Vedrin; Nikolova, Ivelina; Benigni, Romualdo; Tcheremenskaia, Olga; Kramer, Stefan; Girschick, Tobias; Buchwald, Fabian; Wicker, Jörg; Karwath, Andreas; Gütlein, Martin; Maunz, Andreas; Sarimveis, Haralambos; Melagraki, Georgia; Afantitis, Antreas; Sopasakis, Pantelis; Gallagher, David; Poroikov, Vladimir; Filimonov, Dmitry; Zakharov, Alexey; Lagunin, Alexey; Gloriozova, Tatyana; Novikov, Sergey; Skvortsova, Natalia; Druzhilovsky, Dmitry; Chawla, Sunil; Ghosh, Indira; Ray, Surajit; Patel, Hitesh; Escher, Sylvia

Collaborative development of predictive toxicology applications Journal Article

In: Journal of Cheminformatics, 2 (1), pp. 7, 2010, ISSN: 1758-2946.

Abstract | Links | BibTeX | Altmetric | Tags: cheminformatics, computational sustainability, data mining, machine learning, REST, toxicity

14.

Wicker, Jörg; Fenner, Kathrin; Ellis, Lynda; Wackett, Larry; Kramer, Stefan

Predicting biodegradation products and pathways: a hybrid knowledge- and machine learning-based approach Journal Article

In: Bioinformatics, 26 (6), pp. 814-821, 2010.

Abstract | Links | BibTeX | Altmetric | Tags: biodegradation, cheminformatics, computational sustainability, enviPath, machine learning, metabolic pathways

2008

15.

Wicker, Jörg; Fenner, Kathrin; Ellis, Lynda; Wackett, Larry; Kramer, Stefan

Machine Learning and Data Mining Approaches to Biodegradation Pathway Prediction Inproceedings

In: Bridewell, Will; Calders, Toon; de Medeiros, Ana Karla; Kramer, Stefan; Pechenizkiy, Mykola; Todorovski, Ljupco (Ed.): Proceedings of the Second International Workshop on the Induction of Process Models at ECML PKDD 2008, 2008.

Links | BibTeX | Tags: biodegradation, cheminformatics, computational sustainability, enviPath, machine learning, metabolic pathways