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Workshop on Chemical Information
14 September 2007 - Room CH.B3.30
| 10h30 |
Virtual Exploration of Chemical Space by Guided Travel between Reference Structures, Ruud van Deursen (Bern University) |
| 10h50 |
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries , Peter Ertl (Novartis, Basel) |
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| 11h10 |
Why the classification by PLS, SVM and k-NN lead to identical results in chemical fingerprint descriptor space , Modest von Korff (Actelion, Basel) |
| 11h30 |
Canonicalization and Mesodetection with MDL's Enhanced Stereo Recognition, Thomas Sander (Actelion, Basel) |
| 11h50-14h00 |
Lunch |
| 14h00 |
EMERALD: an integrated in-house tool for reagent selection and combinatorial library design, Isabelle Ortmans (Union Chimique Belge, Braine-l'Alleud, Belgium) |
| 14h20 |
How to replace your entire Informatics infrastructure in 18 months. Dan Chapman (Union Chimique Belge, Cambridge, UK) |
| 14h40 |
Believe or don't believe: or How could we estimate a confidence of ADME/T predictions?. Igor Tetko (Institute for Bioinformatics, Neuherberg, Germany) |
| 15h00 |
Coffee break |
| 15h40 |
Towards automatic assignment of NMR spectra. Marco Engeler (EPFL, Lausanne) |
| 16h00 |
Evolving solutions. Damiano Banfi (EPFL, Lausanne) |
| 16h20-17h00 |
Round table about the chemical information and shared interests of the attendees. |
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Aperitif and dinner |
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