• 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
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
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
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
Last modified: 2015-09-08 15:53 (external edit)