Biographies

was trained as an organic chemist at the University of Münster, Germany. After a postdoctoral at Stanford University he joined Hoechst AG in 1991. After six years within Medicinal Chemistry he moved 1997 into Molecular Modelling. In 1998 he became Head of Molecular Modeling and since 2000 he is coordinating global Aventis Pharma Molecular Modelling.

was born in southern England and studied chemistry at the University of Kent at Canterbury, where he was awarded a first class honors Bachelor of Science degree in 1979. He obtained his Ph.D. from the Queen's University Belfast in 1973 after working on the thermochemistry and solid phase properties of adamantane and diamantane derivatives. After two years as an Imperial Chemical Industries Postdoctoral Fellow in Belfast, he moved to Princeton University as a NATO Postdoctoral Fellow working for Paul Schleyer in 1975. He then followed Schleyer to the Institut für Organische Chemie of the Universität Erlangen-Nürnberg in 1976. He is currently technical Director of the Comuter-Chemie-Centrum in Erlangen. His research areas include the development and application of quantum mechanical methods in inorganic, organic and biological chemistry, electron-transfer theory and the simulation of organic and inorganic reaction mechanisms. He is the author of 200 articles in scientific journals and two books and is the editor of the Journal of Molecular Modeling.

carried out his undergraduate and post-graduate studies at Oxford, obtaining his D.Phil. with Jeremy R. Knowles in 1967 on the basis of studies of pepsin catalysis in the Dyson Perrins Laboratory. After spending three post-doctoral years in the laboratory of Daniel E. Koshland, Jr., at the University of California, Berkeley, he moved to a position as a Lecturer, and subsequently Senior Lecturer, in the Department of Biochemistry at the University of Birmingham, where he remained for 16 years. Since 1987 he has been Directeur de Recherche in three different laboratories of the CNRS at Marseilles. Despite having started his research career in a department of organic chemistry, essentially all of his research has been related to biochemistry in general and enzymes in particular, including pepsin, mammalian hexokinases, and bacterial enzymes involved in electron transfer. He is thus an enzymologist, with a major interest in kinetics, and has written several books in this area, including Fundamentals of Enzyme Kinetics (Portland Press, 1995) and Analysis of Enzyme Kinetic Data (Oxford University Press, 1995). In the past 15 years his interests have been focussed on multi-enzyme systems rather than on the kinetics of single enzymes. This topic includes the regulation of metabolic pathways, and his long-term aim is to develop a modern and coherent theory of metabolic regulation. There has always been a major element of computer analysis in his work, which at different times has involved statistical analysis of data, construction of protein phylogenies, and, most recently, modelling of metabolic systems.

obtained his doctorate from the University of Oxford and has been assistant professor at Harvard University, visiting professor at MIT and from 1996 - 2001 Professor of Chemistry at Oxford University. In 1996, he was elected a Fellow of the Royal Society. In 2001, Chris Dobson became the John Humphrey Plummer Professor of Chemical and Structural Biology in the University of Cambridge. This post is a highly prestigious interdepartmental appointment with the objective of developing interdisciplinary research within Cambridge University. He is based in the Chemistry Department, but has joint appointments in the Departments of Physics and Biochemistry, as well as close links with the MRC Centre for Protein Engineering in Cambridge.

Throughout his career, Chris Dobson has been concerned with interdisciplinary approaches to understanding the nature and behaviour of proteins. His laboratory has utilised and developed a wide range of techniques based on NMR spectroscopy, mass spectrometry and electron microscopy, as well as a battery of biophysical techniques that utilise optical methods. His work has focused on using these techniques to understand the structural transitions involved in protein folding and to define the underlying mechanism of this complex process in vitro and in vivo. This work has recently led to novel insights into the phenomenon of protein misfolding and to studies of the conversion of normally soluble proteins into aggregated structures, including amyloid fibrils. His work links the prion diseases to fundamental events associated with protein folding and to other protein deposition diseases such as Alzheimer's disease and systemic non-neurological amyloidoses.

Chris Dobson has been distinguished by numerous international honours and awards and he has recently been awarded an Honorary Degree by the University of Leuven in Belgium. He will be Bakerian Lecturer of the Royal Society in 2003. He has published more than 350 papers over the last 20 years and has given a very wide range of lectures at research institutions and international meetings on the topics of his research.

obtained his Ph.D. using experimental and computational methods to study electron transfer in bacterial photosythesis. After a brief stay teaching Physics in China, he worked with Peter Wolynes developing methods to predict protein tertiary structures. Since moving to a faculty position at the University of Michigan, he has worked on understanding the relationship between a protein's structure, function, and other properties and the evolutionary processes through which these properties emerged. These efforts have included methods of identifying and aligning distant protein homologs, examining the evolutionary record of related sets of proteins in order to determine characteristics of specific proteins, developing better models for phylogenetic reconstruction, and using simplified theoretical and computational models to develop deeper insights into the evolutionary process. Dr. Goldstein is in the process of leaving the University of Michigan and moving to Siena Biotech, a new Biotech company in Siena, Italy, where he will be leading the bioinformatics section.

is Chief Scientific Officer and Founder of Astex Technology. He previously led the Structural Biology and Bioinformatics groups at Glaxo Wellcome (1991-1999), applying protein structure analysis to drug discovery. In addition, he was involved in structure-based drug design projects aimed at a variety of therapeutic targets including blood coagulation proteases, viral proteases, kinases and other signal transduction proteins. Dr Jhoti also played an active role in one of the BBSRC's research funding committees.

Dr. Jhoti graduated with a degree in Biochemistry from the University of London in 1985. He received his PhD in Protein Crystallography, in 1989, from Birkbeck College, University of London, UK. Dr Jhoti joined Glaxo in 1991 after completing a postdoctoral position investigating the structure of p21 ras, a potential cancer target, at Oxford University.

studied biology at the University of Bonn and obtained his diploma at the University of Göttingen in the group of Prof. Gradmann which had the pioneering and futuristic name - "Molecular Electrobiology". This group consisted of people carrying out research in electrophysiology and molecular biology in fruitful cooperation. In this mixed environment, he studied transport characteristics of the yeast plasma membrane using patch clamp techniques. In 1996 he joined the group of Dr. Adam Bertl at the University of Karlsruhe and undertook research on another yeast membrane type. During this period, he successfully narrowed the gap between the biochemical and genetic properties, and the biophysical comprehension of the vacuolar proton-translocating ATP-hydrolase. He was awarded his Ph.D for this work in 1999. As a post-doctoral student he continued both the studies on the biophysical properties of the pump and investigated the kinetics and regulation of the dominant plasma membrane potassium channel (TOK1). In 2000 he moved to the Beilstein-Institut to represent the biological section of the funding department.

He joined Pfizer in 1970 following a National Institutes of General Medical Sciences Postdoctoral Fellowship at the California Institute of Technology. At Pfizer from 1970 to 1990 he supervised medicinal chemistry drug discovery laboratories discovering multiple gastrointestinal and diabetic clinical candidates. In this process, he became interested in the design of bioisosteres and in drug physical chemical properties and quantitative structure activity relationships, especially as they related to problems of oral activity. In 1990 he established a highly automated laboratory combining computations and experimental physical property measurements. Computationally he champions a very pragmatic, chemistry end user oriented, approach to the problem of oral activity improvement. Experimentally, his laboratory now provides experimental solubility measurements on medicinal compounds synthesized at the Pfizer Groton site.

He is a member of the Medicinal Chemistry section of the American Chemical Society, a member of the American Association of Pharmaceutical Sciences and a member of the Scientific Advisory Council of the Global Alliance for TB Drug Development.Since 1984, he has been an adjunct faculty member at Connecticut College in New London CT, and has over 120 publications, patents and invited presentations.

Gerry received a B.S. in chemistry (1964) and a Ph.D. in biophysics (1968) from the University of California at Davis. He did postdoctoral work in theoretical chemistry at the University of Kansas and spent 15 years there as a faculty member in the Departments of Chemistry and Biochemistry. In 1985 he joinied what was then The Upjohn Company as the Director of Computational Chemistry, a position he held until 1998. Currently, Gerry is a Senior Research Scientist at Pharmacia Corporation.

During his tenure at the University of Kansas, he carried out research in the theory and application of quantum and molecular mechanical methods to problems in chemistry and biology. His interests included photosynthetic energy conversion, molecular spectroscopy, mechanisms of chemical and enzyme-catalyzed reactions, and protein structure and function.

Currently his interests include computer-aided drug design, protein-structure analysis and prediction, molecular similarity, thermodynamics of ligand-protein binding, biological systems theory, mining large-scale datasets, and applications of fuzzy mathematical and information theoretic methods to problems in chemistry and biology (with emphasis on applications relevant to drug discovery). During the 1994-95 academic year he completed a sabbatical at the University of New Mexico (1994-95) studying the theory of fuzzy mathematics and investigating selected applications.

received his undergraduate and Ph.D. degree in Computer Science (Licentiaat Informatica) from the Katholieke Universiteit Leuven (Belgium) in 1986 and 1991. He worked at the Department of Computer Science of the Katholieke Universiteit Leuven (Belgium) from 1986 till 1999, where he held positions as teaching assistant (1986-1991), post-doctoral researcher (1991-1999), part-time assistant professor (1993-1998) and part-time associate professor (1998-1999). From 1991 till 1999, he was a post-doctoral researcher of the Fund for Scientific Research, Flanders. Since April 1999 he is a full professor (C4) at the Albert-Ludwigs-Universitaet Freiburg and head of the Machine Learning and Natural Language Processing Lab research group.

Luc De Raedt's research interests are in Machine Learning and Data Mining and their applications in bio- and chemo-informatics. More recently, he has become interested in inductive databases, which are databases that allow one to store and query data as well as patterns. Luc De Raedt has been or is still involved in a number of European projects, such as ILP 1-2, Aladin, cInQ and April. He is on the editorial board of journals such as New Generation Computing, AI Communications, Intelligent Data Analysis, and Informatica, the Journal of Machine Learning Research. In 2001, he has organised and co-chaired the 5th European Conference on Principles and Practice of Knowledge Discovery in Databases and the 12th European Conference on Machine Learning in Freiburg. It was the first time - world-wide - that an important data mining conference was organised with one on machine learning. The conferences were attended by over 300 participants from all over the world.

is chairman of chemistry at the University of Oxford. He is the author of over 350 papers and 15 books and was the scientific founder of Oxford Molecular Group Plc and more recently of Inhibox Ltd. He was awarded the Italgas Prize for 2001 for Computer-aided Drug Design and the Mullard award of The Royal Society in 1998. He is currently building a $100 million research laboratory for the Oxford Chemistry Department. The screen saver project which he devised started in April 2001 and now has over 1.5 million PCs involved, an effective teraflop machine which has provided over 100,000 years of CPU time and 215 countries.

born 1965 in Fulda, Germany; studied biochemistry and computer science at the Free University (FU) in Berlin; 1994, PhD in bioinformatics on neural networks and evolutionary algorithms; post-doctoral work on peptide design (with Prof. Wrede, FU Berlin), protein folding simulation (with Prof. Schimmel, M.I.T., Cambridge, USA), analysis of protein targeting signals (with Prof. von Heijne,University of Stockholm, Sweden) and prediction of membrane protein topology (with Prof. Schulten, Max-Planck-Institut Frankfurt, Germany); 1997-2002 F.Hoffmann-La Roche AG, Basel, Switzerland, head of cheminformatics; scientific research on combinatorial drug design, virtual screening, and genome analysis. Current position: Beilstein Professor of Cheminformatics at Johann Wolfgang Goethe-Universität, Frankfurt; research focus on adaptive systems in molecular design.

attended college at MIT where he graduated with a B.Sc. degree in Chemistry and a B.Sc. degree in History in 1985. He then went to UCSF to study molecular docking and structure-based inhibitor discovery with Irwin Kuntz and received his Ph.D. at the end of 1991. After a one year postdoc with Kuntz, Shoichet went on to do postdoctoral research with Brian Matthews at the Institute of Molecular Biology in Eugene, OR, where he was a Damon Runyon Walter Winchel Cancer Research Fellow. There he studied protein structure and biophysics, focusing on a proposed balance between enzyme stability and activity. In 1996 he joined the faculty at Northwestern University as an Assistant Professor in the department of Molecular Pharmacology and Biological Chemistry.

At Northwestern, the Shoichet Laboratory remains interested in molecular docking, especially as it relates to inhibitor discovery. A focus is developing model systems for docking and inhibitor discovery, which has led to active research in the area of cavity sites and beta-lactamases. An interest in interpreting the structural "code" for molecular recognition has led to further investigations of how the stability of an enzyme constrains and identifies its function and its evolution. The laboratory remains actively involved in algorithm development for molecular docking.

received her Licence in Chemistry from the Université Libre de Bruxelles, this was followed by a Ph.D in Biophysics from Columbia University. Since 1981, she has held teaching and research positions at the Université Libre de Bruxelles, and in 1990 she became associate professor in the faculty of sciences. Between 1995-2002 she also held the position of Group Leader at the European Bioinformatics Inst. (EBI)

Shoshana Wodak has a wide range of research interests in structural computational biology and bioinformatics including: protein-protein and protein-nucleic acid interaction, protein structure and function, computational approaches to directed evolution, mapping protein-protein interactions onto cellular processes, and the development of databases and methods for representing and analyzing molecular and cellular function. Many software programs and tools have been developed in her laboratory, including the DESIGNER software for de-novo protein design and the aMAZE database for representing molecular function, interactions and cellular process. She has acted as a consultant and member of scientific advisory boards for a number of national and international companies, institutions and science foundations.

BIOGRAPHIES

Karl-Heinz Baringhaus

Tim Clark

Athel Cornish-Bowden

Christopher M. Dobson

Richard Goldstein

Harren Jhoti

Carsten Kettner

Christopher A. Lipinski

Gerald ("Gerry") M. Maggiora

Luc De Raedt

Graham Richards

Gisbert Schneider

Brian Shoichet

Shoshana J. Wodak