molecular informatics:
Confronting Complexity

Beilstein Bozen Symposium 2002

13 – 16 May 2002

Bolzano, Italy

Scientific Program: Carsten Kettner and Martin G. Hicks


Proceedings of this Beilstein Bozen Symposium.


The Beilstein-Institut organises and sponsors scientific meetings, workshops and seminars, with the aim to catalyse advances in chemical science by facilitating the interdisciplinary exchange and communication of ideas amongst the attendees.

This workshop will address the new challenges that now face scientists in the post-genome era. In particular, the integration of two, until recently, disparate sciences - cheminformatics and bioinformatics. It is now essential to bridge the gap between chemists, dealing with the intricacies of drug discovery, and biologists, working with complex cell physiological systems, in order to make any real and significant advances in the areas of molecular structure-function relationships and drug-target specificity.

The flood of information being generated as a result of research into genomics and proteomics is often completely overwhelming. Consequently, successes tend to focus away from some of the significant issues relating to a better understanding of molecular systems which are still far from clear.

The effective use of information derived from genomics and proteomics is of central importance and the ability to identify the most important data, to assess its accuracy and to be aware of any assumptions and limitations of hypotheses and predictive models is absolutely essential. Whereas the development of predictive models based on analogy has been very successful in chemistry and cheminformatics, the complex nature of biomolecular systems limits similar transference within bioinformatics. Without a critical analysis, in-silico discovery will be unable to be effectively integrated in the field of molecular informatics.

The following themes will be covered: knowledge discovery and data mining, rational drug design, prediction of small molecule bioavailability (ADME Tox) properties, protein structure and function determination, new methods of drug-target modeling, cellular metabolism, and the use of high-throughput methods (biochips) for acquiring gene expression and protein binding information.

Scientific Program

Opening Remarks and Greetings
Martin G. Hicks, Beilstein-Institut, Frankfurt am Main, Germany

Studies on Yeast Membrane Transporters – How Can Computational Biology Help?
Carsten Kettner, Beilstein-Institut, Frankfurt am Main, Germany

Protein Folding, Evolution and Disease
Christopher M. Dobson, University of Cambridge, UK

Using Evolutionary Information to Study G-Protein Coupled Receptors
Richard Goldstein, University of Michigan, Ann Arbor, USA

Bioinformatic´s View on Molecular Mimicry
Cornelius Frömmel, Medical Faculty Charité Humbolt-University, Berlin, Germany

Pattern Recognition and Distributed Computing in Drug Design
Graham Richards, University of Oxford, UK

Generating Synthetically Accessible Ligands by De Novo Design
A. Peter Johnson, University of Leeds, UK

Physicochemical Properties and the Discovery of Orally Active Drugs: Technical and People Issues
Christopher A. Lipinski, Pfizer Global Research and Development, Groton, USA

Molecular Feature Mining in Predictive Toxicology
Luc De Raedt, Albert-Ludwigs-University Freiburg, Germany

Metabolic Analysis as a Tool in Drug Design
Athel Cornish-Bowden, CNRS, Marseille, France

Representing and Analysing Information on Networks of Cellular Function
Shoshana J. Wodak

Functional Genome Analysis
Jörg Hoheisel, DKFZ, Heidelberg, Germany

Halolex: a Lighthouse in the Flood of Information
Friedhelm Pfeiffer, Max Plank Institute of Biochemistry, Martinsried, Germany

Computer-Aided Design and Screening of Combinatorial Drug Libraries
William L. Jorgensen, Yale University, New Haven, USA

New Approaches to In-Silico Screening
Hans-Joachim Böhm, F. Hoffmann-LaRoche Ltd, Basel, Switzerland

Hits, Leads, and Artefacts from Molecular Docking and Other Screens
Brian Shoichet, Northwestern University, Chicago, USA

High Throughput X-ray Crystallography for Drug Discovery
Harren Jhoti, Cambridge Science Park, UK

Computer-Assisted Decision Making in Pharmaceutical Research
Gerald M. Maggiora, Pharmacia Corporation, Kalamazoo, USA

Knowledge Based Lead Finding by Matching Chemical and Biological Space
Karl-Heinz Baringhaus, Aventis Pharma Deutschland GmbH, Frankfurt am Main, Germany

Providing Cheminformatics Solutions to Medicinal Chemists to Support Drug Discovery Decisions
Kevin R. Holme, Lion Bioscience, Inc., San Diego, USA

Does Quantum Chemistry Have a Place in Cheminformatics?
Timothy Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany

Gisbert Schneider, Johann Wolfgang Goethe-Universität, Frankfurt am Main, Germany

Bozen 2002