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



May 22nd - 26th , 2000, Bozen, Italy

 

Program

Martin G. Hicks: Opening Remarks and Greetings

 

Session Chair: Peter Willett

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

Abstract

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

Abstract

John Bradshaw: Understanding Chemistry. A Beginner’s Guide for Computers

Abstract

Richard Hull: Latent Semantic Structure Indexing

Abstract

 

Session Chair: Gerald Maggiora

Susan I. Bassett: Harvesting Structures for HTS Knowledge Mining

Abstract

William Fisanik: Bioactivity Datamining

Abstract

Val Gillet: Designing Combinatorial Libraries by Exploring Drug Space

Abstract

Fionn Murtagh: Clustering in Massive Data Sets

Abstract

 

Session Chair: Timothy Clark

Holger Wallmeier: Model-Based Data Compression: From Data Compression to Information Condensation

Abstract

Mark Johnson: Structural Browsing Indices as SAR Analysis Tools

Abstract

S. Stanley Young: Computing Properties on Large Numbers of Molecules

Abstract

Erin M. Duffy, William L.  Jorgensen: Predictions of Pharmaceutically Important Properties from Simulations: Free Energies of Solvation, Partition Coefficients, Cell Permeability and Solubility

Abstract

 

Session Chair: Vincent J. van Geerestein

Timothy Clark: Quantum Chemoinformatics - an Oxymoron ?

Abstract

Paul Labute: A Widely Applicable Set of Descriptors

Abstract

Thomas Lengauer: Structure-Based Methods for Virtual Screening of Drug Databases

Abstract

Rainer Herges: Mobile Electrons in Molecules: The Anisotropy of the Current-induced Density

Abstract

 

Session Chair: Rainer Herges

James A. Wise: Charting the Future of Information Visualizations: Methods, Metaphors and Mental Models

Abstract

Jeffrey D. Saffer: Visualization and Integrated Data Mining of Disparate Information

Abstract

Detlef Krömker: Frontiers in Visualization for Chemistry and Biochemistry

Abstract

Martin G. Hicks, Gerald Maggiora, Peter Willett: Summary and Closing Remarks