Workshop 2013

30 August 2013 – BC.01

10h40 From Information to Intelligence: Breathing Life into your Analytical Data, Yves Lorrain and Hans De Bie (ACDLabs)
11h00 Natural ordering of scaffolds and its use for visualization of large molecular collections, Peter Ertl (Novartis, Basel)
11h20 Convert information to knowledge from a web browser, Luc Patiny (EPFL, Lausanne)
11h40 SAR in the cloud; OCHEM, a free online platform for modeling and interpretation, Ahmed Abdelaziz (eADMET GmbH, Germany)
12h00-14h00 Lunch offered by MolMall
14h00 Bringing a Java Structure Editor to the Web 2.0, Christian Rufener (Actelion, Basel)
14h20 Creation of a ‘best of’ library with optimum target diversity, Modest von Korff (Actelion, Basel)
14h40 Some theoretical considerations regarding NMR automatic assignment, Andres Bernal (University of Bogota, Colombia)
15h00 Coffee break
15h40 Towards automatic assignment of NMR spectra, Andres Mauricio (EPFL, Lausanne)
16h00 Integration of spectroscopy with molecular structure visualization: recent advances and future plans, Robert Hanson (St. Olaf College, USA)
16h20 Challenges with developing of prediction models for melting and boiling points, Igor Tetko (Helmholtz Zentrum Muenchen, Germany)
  Aperitif and dinner