Chemical Data Analysis in the Large:
The Challenge of the Automation Age

Beilstein Bozen Symposium 2000

22 – 26 May 2000

Bolzano, Italy

Scientific Program: Carsten Kettner and Martin G. Hicks


Proceedings of this Beilstein Bozen Symposium.


The Beilstein Institute 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.

The challenge of managing and effectively utilising the massive amounts of diverse data that are now becoming available from large chemical databases such as Beilstein, from the results of increased automation in drug research, and from the genomics revolution, are facing industry and universities alike. From well-ordered databases to large, sparse, and messy datasets, from molecular modelling to the in-silico modelling of biological systems, new techniques and methods are being developed to meet the evolving needs of the chemical sciences.

New methods in areas such as knowledge discovery and data mining, exploratory data analysis, machine learning, simulation and prediction, and data visualisation are already providing useful tools that are impacting chemical research, but much remains to be done before these methodologies realise their full potential.

This workshop provides a forum for experts in a range of fields, to bring details of their own work and that of others to the attention of an invited audience of leading members of the computer-aided molecular design and chemoinformatics community, so as to enable the invitees to identify new methods and technologies that might be applicable to information handling in chemistry and related sciences.

Scientific Program

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

Web Search, Filtering and Text Mining: Technology for a New Era of Information Access
Bruce Croft, University of Massachusetts, Amherst, Germany

Two Applications of Information Extraction to Biological Science Journal Articles:  Enzyme Interactions and Protein Structures
Robert Gaizauskas, University of Sheffield, UK

Understanding Chemistry. A Beginner’s Guide for Computers
John Bradshaw, Daylight Chemical Information Systems Inc., Cambridge, United Kingdom

Latent Semantic Structure Indexing
Richard Hull, Merck Research Laboratories, Rahway, USA

Harvesting Structures for HTS Knowledge Mining
Susan I. Bassett, Bioreason, Inc., Santa Fe, Germany

Bioactivity Datamining
William Fisanick, Chemical Abstracts Services, Columbus, USA

Designing Combinatorial Libraries by Exploring Drug Space
Valerie Gillet, University of Sheffield, UK

Clustering in Massive Data Sets
Fionn Murtagh, Queen's University of Belfast, Belfast, Northern Ireland

Model-Based Data Compression: From Data Compression to Information Condensation
Holger Wallmeier, Aventis Research & Technologies GmbH & Co. KG, Frankfurt, Germany

Structural Browsing Indices as SAR Analysis Tools
Mark Johnson, Pharmacia & Upjohn, Michigan, USA

Computing Properties on Large Numbers of Molecules
S. Stanley Young, Glaxo Wellcome Inc., NC, USA

Predictions of Pharmaceutically Important Properties from Simulations: Free Energies of Solvation, Partition Coefficients, Cell Permeability and Solubility
Erin M. Duffy, Pfizer Inc., Groton, USA
William L.  Jorgensen, Yale University, New Haven, USA

Quantum Chemoinformatics – an Oxymoron?
Timothy Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany

A Widely Applicable Set of Descriptors
Paul Labute, Chemical Computing Group Inc., Montreal, Canada

Structure-Based Methods for Virtual Screening of Drug Databases
Thomas Lengauer, GMD - German National Research Center for Information Technology, Sankt Augustin, Germany

Man–Machine Communication in Molecular Science
Jürgen Brickmann, Technische Universität Darmstadt, Germany

Charting the Future of Information Visualizations: Methods, Metaphors and Mental Models
James A. Wise, Integral Visuals Inc., Richland, USA

Visualization and Integrated Data Mining of Disparate Information
Jeffrey D. Saffer, OmniViz, Inc., Richland, USA

Frontiers in Visualization for Chemistry and Biochemistry
Detlef Krömker, Fraunhofer AGC, Frankfurt am Main, Germany

Summary and Closing Remarks
Martin G. Hicks, Beilstein-Institut, Frankfurt am Main, Germany
Gerald Maggiora, Pharmacia & Upjohn, Kalamazoo, USA
Peter Willett, University of Sheffield, UK

Bozen 2000