| 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 |