Seminarthemen

Organisation

ca. 30-40 Minuten pro Vortrag, danach Diskussion
Anwesenheitspflicht
Abgabe der Folien ca. 1 Woche vor dem Vortrag bei dem Betreuer

Ablauf und Themen

Nr.	Material	Teilnehmer	Termin	Betreuer
Einführung
1.	Keiser et al. (2007): Relating protein pharmacology by ligand chemistry Godl (2008): Small molecule selectivity testing Mencher, Wang (2005): Promiscuous drugs compared to selective drugs (promiscuity can be a virtue)	Mehmet Ali Yaman	entfällt	CG
2.	Paolini et al. (2006): Global mapping of pharmacological space	Philipp Kopp	12.10	CG
Netzwerke, Tools zur Visualisierung
3.	Nacher, Schwartz (2008): A global view of drug-therapy interactions Merico et al. (2009): How to visually interpret biological data using networks	Dominic Sacré	12.10	KK
4.	Nature Review (2009): Branching out into chemical space Wetzel (2009): Interactive exploration of chemical space with Scaffold Hunter NCB News and Views (2009): Staring off into chemical space Agrafiotis, Wiener (2010): Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure-Activity Data Spanning Multiple Chemotypes	Michael Hesse	14.10	NK
5.	Keiser et al. (2009): Predicting new molecular targets for known drugs Kuhn et al. (2008): STITCH: interaction networks of chemicals and proteins Kuhn et al. (2008): STITCH 2: an interaction network database for small molecules and proteins	Thorsten Flügel	14.10	KK
6.	Givehchi et al. (2003): ChemSpaceShuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization Garcia-Serna et al. (2010): iPHACE: integrative navigation in pharmacological space Lounkine et al. (2010): SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets	Bernhard Dick	14.10	NK
Datenintegration
7.	Chen et al. (2010): Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data	Henning Garus	19.10	KK
8.	Oprea, Tropsha (2006): Target, chemical and bioactivity databases – integration is key Agrafiotis et al. (2007): Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World	Thomas Schmitz	19.10	NK
Data Mining
9.	Geppert et al. (2010): Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation	Ömer Uzun	19.10	KK
Clustering
10.	Downs, Barnard (2002): Clustering Methods and Their Uses in Computational Chemistry	Till Schäfer	21.10	KK
	Agrafiotis et al. (2007): Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters Kibbey, Calvet (2005): Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-Maps and Heatmaps	Iryna Denysenko	entfällt	NK
Fragment-basierte Methoden
11.	Wang, Hou (2010): Drug and Drug Candidate Building Block Analysis Deshpande et al. (2005): Frequent Substructure-Based Approaches for Classifying Chemical Compounds	Philipp Lewe	21.10	NK

Chair 11

Teaching

Research Groups

Seminarthemen

Organisation

Ablauf und Themen