publications

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2013

Gütlein, Martin; Helma, Christoph; Karwath, Andreas; Kramer, Stefan

A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR Journal Article

Molecular Informatics, 32 (5-6), pp. 516-528, 2013.

Abstract | Links | BibTeX | Tags: cheminformatics, crossvalidation, external validation, QSAR

2012

Seeland, Madeleine; Karwath, Andreas; Kramer, Stefan

A structural cluster kernel for learning on graphs Conference

The 18th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, KDD 2012, ACM ACM, New York, NY, USA, 2012, ISBN: 978-1-4503-1462-6.

Abstract | Links | BibTeX | Tags: cheminformatics, clustering, data mining, kernels, QSAR, suport vector machines

Gütlein, Martin; Karwath, Andreas; Kramer, Stefan

CheS-Mapper - Chemical Space Mapping and Visualization in 3D Journal Article

J. Cheminformatics, 4 , pp. 7, 2012.

Abstract | Links | BibTeX | Tags: cheminformatics, clustering, dimensionality reduction, QSAR, visualization

2010

Hardy, Barry J; 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 V; 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

J. Cheminformatics, 2 , pp. 7, 2010.

Abstract | Links | BibTeX | Tags: crossvalidation, data mining, QSAR, scientific knowledge

2006

Karwath, Andreas; De Raedt, Luc

SMIREP: Predicting Chemical Activity from SMILES Journal Article

Journal of Chemical Information and Modeling, 46 (6), pp. 2432 - 2444, 2006.

Abstract | Links | BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR, relational learning, scientific knowledge

2004

Karwath, Andreas; De Raedt, Luc

Predictive Graph Mining Conference

The International Workshop on Mining Graphs, Trees and Sequences, MGTS 2004, 2004, (workshop).

BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR

Karwath, Andreas; De Raedt, Luc

Predictive Graph Mining Conference

The 7th International Conference of Discovery Science, DS 2004, 3245 , Lecture Notes in Artificial Intelligence Springer-Verlag Berlin Heidelberg Springer Verlag, Berlin Heidelberg, Germany, 2004, ISBN: 978-3-540-23357-2.

Abstract | Links | BibTeX | Tags: cheminformatics, graph mining, machine learning, QSAR