Workshop 2007

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)  
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.
  Aperitif and dinner