Monday May, 29th

15:00-18:00 Registration

18:00-19:00 Opening Remarks (Prof. A. Varnek, Dr D. Rognan)

18:10-19:10 Opening Lecture Prof. J. Gasteiger (U. Erlangen, Germany): Chemoinformatics in Europe: Achievements and perspectives.

19:10 Welcome party

Tuesday May, 30th

Session 1: Encoding Chemical Structures (chairman : P. Willett)

8:30-09:00 Prof. R. Glen (UCMSI, Cambridge, UK): Chemical informatics: where are we headed?

9:00-09:20 Dr. Christoph Steinbeck (U. of Cologne, Germany): Open Source Components for Chemoinformatics Education

9:20-09:40 Prof. R. Todeschini (U. Milano-Bicocca, Italy): On the characterization of DNA primary sequences by a new algorithm for similarity/diversity measures.

9:40-10:00 Coffee break

10:00-10:30 Prof. G. Schneider (U. Frankfurt, Germany): “Fuzzy” pharmacophores for virtual database screening and library design

10:30-10:50 R.D. Clark and E. Metwally (Tripos Discovery Informatics Research Center, St. Louis, MO, USA): Pharmacophores, Pharmacosteres, Flexibility and Fast Feature Multiplets

10:50-12.00 Round Table 1 (leader J. Gasteiger)

Chemoinformatics community in Europe: How should we get organized ?

• Do we need a separate European Chemoinformatics Society given that there exists the International QSAR and Cheminformatics Society ?

• Shall we organize regular European workshops, or conferences, or summer schools ? If “yes”, how often ?

• Funding of Chemoinformatics in Academia and Industry.

• Availability and exchange of data.

12:00-13:30 Lunch

Session 2: Predicting physicochemical properties (Chairman: R. Todeschini)

13:30-14.00 Prof. G. Cruciani (U. Perugia, Italy): Predicting metabolism by human Cytochromes P450.

14.00-14:20 Dr. P.Vayer (Technologie SERVIER, France): Application of molecular modelling to biopharmaceutical properties screening.

14:20-14:40 N. T. Hansen (Danish University of Pharmaceutical Sciences, Denmark): Prediction of pH-dependent aqueous solubility of drug-like molecules.

14:40-15:00 Dr I.V. Tetko (Institute for Bioinformatics, Germany): Estimation of the accuracy of ADMET predictions and secure sharing of information are two sides of the same coin.

15:00-15:20 Coffee break

Session 3: Chemoinformatics in Academic and Industrial Settings (Chairman : T. Oprea)

15:20-15:50 Prof. P. Willett (U. Sheffield, U.K.): Post-graduate education programmes in chemoinformatics

15:50-16:10 Dr. J. Pansanel (Aptonomics S.A., France): The information system in a small biotech company : Overview of the cheminformatics developments at Aptonomics.

16:10-16:30 Dr. A. Klamt (COSMOlogic GmbH&Co KG, Germany): From quantum chemistry to chemoinformatics.

16:30-17:30 Round Table 2 (leader P. Willett)

Teaching of Chemoinformatics at the graduate and post-graduate level

• Which topics should be covered in the Master and PhD programs on chemoinformatics ?

• Wow many such programs do we need in Europe ?

• What is the job outlook for chemoinformatics specialists ?

17:30-18:30 Poster Session

Wednesday May, 31st

Session 4: Navigating in Chemical Space (Chairman: G. Cruciani)

8:30-09:00 Prof. T. Oprea (U. New Mexico, USA): How does Cheminformatics Contribute to Lead and Drug Discovery ?

9:00 -09:20 C. Laggner (U. Insbrück, Austria): Reproducing bio-active conformations with CATALYST and OMEGA

9:20-09:40 Dr A. Clark, (Chemical Computing Group, Inc): The 2D Depiction Algorithm in MOE

9:40-10:00 Coffee break

10:00-10:30 Prof. A. Tropsha (U. North Carolina, USA): Cheminformatics Analysis of Protein-Ligand Interface

10:30-10:50 Prof. J. Bajorath (U. Bonn, Germany): Novel Algorithms for Molecular Similarity Analysis and Virtual Screening

10:50-11:10 Dr. D. Horvath (CNRS UMR 8576, France): Comprehensive variable selection strategies in linear and non-linear QSAR.

11:10-11:30 A.G. Maldonado (U. Paris 7, France): A new structural approach for molecular similarity and diversity in chemoinformatics.

11:30-11:50 Dr. N. Brown (Novartis, Basel): The application of consensus modelling and genetic algorithms in interpretable discriminant analysis.

12:00-13:30 Lunch

Session 5: Assisting Rational Drug Design (Chairman : A. Tropsha)

13:30-14:00 Dr. P. M. Selzer (Intervet Innovation GmbH, Germany): Bio- and Chemoinformatics: Key Technologies within the Drug Discovery Process.

14:00-14:20 Dr. F. Barbault (CNRS UMR 7086, France): RNA as drug target in docking studies.

14:20-14:40 Prof. M. Ford (U. Porsmouth, U.K.): Identifying GPCR/ligand binding sites using consensus regression.

14:40-15:00 F. Moriaud (MEDIT S.A., France): MED-SuMo: From target based drug design to innovative cheminformatics tools.

15:00-15:20 Coffee break

15:20-15:40 E. Van de Water (Scitegic, Brussels ): A Data Pipelining Approach to Data Retrieval Organization and Reporting

15:40-16:00 C. Daul (U. Fribourg, Switzerland): The self-consistent perturbed projection method for high order response

16:00-16:20 T. Nyronen (Finnish IT Center for Science, Finland): SOMA - Environment for Integrating Molecular Modeling Workflows on a Multiplatform Computing Grid

16:20-16:40 Dr G. Pirok (ChemAxon): Standardizer: Molecular cosmetics for cheminformatics

16:40-17:40 Round Table 3 (leaders A. Varnek, D. Rognan, J. Gasteiger, P. Willett)

• Future of Chemoinformatics in Europe,

• Summary of all Round Tables,

• Organization issues, action plan.

17:40-17:50 Concluding remarks (A. Varnek, D. Rognan)

18:00 Departure to the Conference Dinner (Barr)

Thursday June, 1st

Departure at 9:00