Dr. Till Schäfer

Room	OH 14 / 238
Phone	+49 231 755-7707
Fax	+49 231 755-7740
E-Mail	till2.schaefertu-dortmund.de (PGP-Key)

Research Interests

Scaffold Hunter - A free software tool for analysis and exploration of chemical space
- OpenTox Euro 2013: Best Software Award
- Google Summer Of Code 2013: Mentored Project
- Google Summer Of Code 2014: Mentored Project
Graph-Based Methods for Rational Drug Design - DFG Priority Programme Algorithms for Big Data (SPP 1736)
Do-FOSS (private project)

All data and source code that is referenced in my publications can be found here

CHIPMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators
Lina Humbeck, Sebastian Weigang, Till Schäfer, Petra Mutzel, Oliver Koch
ChemMedChem, 2018. ( BIBTEX)
- Very Important Paper Award
- Cover Feature
- Interdisciplinary Award (SPP Big Data)
- One of the 20 most read ChemMedChem articles in 2017-2018
Scaffold Hunter: A comprehensive visual analytics framework for drug discovery
Till Schäfer, Nils Kriege, Lina Humbeck, Karsten Klein, Oliver Koch, Petra Mutzel
Journal of Cheminformatics, 9:28, 2017. (BIBTEX)
Practical SAHN Clustering for Very Large Data Sets and Expensive Distance Metrics
Nils Kriege, Petra Mutzel, Till Schäfer
Journal of Graph Algorithms and Applications (JGAA), vol. 18, no. 4, 577-602, 2014 (BIBTEX)
Visual Analysis of Biological Activity Data with Scaffold Hunter
Karsten Klein, Oliver Koch, Nils Kriege, Petra Mutzel and Till Schäfer
Molecular Informatics, WILEY-VCH Verlag, 2013 (BIBTEX)

Protein Complex Similarity based on Weisfeiler-Lehman labeling (PeerJ Preprints, vol. 6, e26612v1)
Bianca K. Stöcker, Till Schäfer, Petra Mutzel, Johannes Köster, Nils Kriege, Sven Rahmann
International Conference on Similarity Search and Applications (SISAP) 2019, 308-322. (BIBTEX)
StruClus: Scalable Structural Graph Set Clustering with Representative Sampling
Till Schäfer , Petra Mutzel
Advanced Data Mining and Applications (ADMA) 2017, LNCS 10604, pp. 343-359, 2017 (BIBTEX)
Extending the Scaffold Hunter Visualization Toolkit with Interactive Heatmaps
Werner Sturm , Till Schäfer , Tobias Schreck , Andreas Holzinger and Torsten Ullrich
Computer Graphics & Visual Computing (CGVC) 2015, The Eurographics Association (BIBTEX)
SAHN Clustering in Arbitrary Metric Spaces Using Heuristic Nearest Neighbor Search
Till Schäfer, Petra Mutzel, Nils Kriege
International Workshop on Algorithms and Computation (WALCOM) 2014, LNCS 8344, pp. 90–101, 2014 (BIBTEX)

Chemogenomics analysis of small molecule bioactivity data: Privileged scaffolds and conserved structural elements in proteins
Lina Humbeck, Till Schäfer, Nils Kriege, Petra Mutzel, Oliver Koch
10th International Conference on Chemical Structures, Noordwijkerhout, Netherlands, 2014
Scaffold Hunter: Visual Analysis of Biological Activity Data
Karsten Klein, Oliver Koch, Nils Kriege, Petra Mutzel, Till Schäfer
German Conference on Chemoinformatics, Fulda, Germany, 2013.

arXiv: StruClus: Structural Clustering of Large-Scale Graph Databases
Till Schäfer, Petra Mutzel, 2016
TR13-1-002: Beschleunigung hierarchischer Clusterverfahren für allgemeine metrische Distanzmaße
Till Schäfer, Diploma Thesis, TU Dortmund, June 2013

Using Scaffold Hunter for the Visual Analysis of Chemical Datasets
Nils Kriege, Till Schäfer, Hands-on Workshops, OpenTox Euro 2013, Mainz, Best Software Award

Sven Schrinner: Diskriminatives Subgraph Mining in großen Datenmengen mit Hilfe von Sampling-Techniken, Master Thesis, 2016/17
Sven Brümmer: Lokale Cluster-Split-Verfahren für repräsentantenbasiertes strukturelles Clustering, Bachelor Thesis, 2016
Nane Wessels: Word Clouds - Übersicht über die algorithmischen Varianten und Bewertungskritieren in Bezug auf verschiedene Anwendungsfälle, Bachelor Thesis, 2016
Markus Kloss: Multi-Pattern Coverage in Large Graph Data Sets, Master Thesis, 2015
Emil Tanev: Berechnung und Visualisierung von Netzwerkumgebungen im Scaffold-Baum, Bachelor Thesis, 2015