Posters


Workshop "Virtual Screening"

View or download the complete conference book: Postscript, PDF.

Frank Dullweber and Gerhard Klebe
University of Marburg, Germany
Structural and Physico-Chemical Characterization of the Ligand Binding Process
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Dominique Gorse, Roger Lahana, Elie Giraud, Antony Rees, Michel Kaczorek
SYNT:EM, Nimes, France
A new software toolbox to analyze molecular diversity
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Gerhard Hessler, Gerhard Müller, Felix Reichel
Bayer AG, Leverkusen, Germany
The impact of a combined approach comprising virtual screening and protein NMR spectroscopy on lead finding
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Ronald M.A. Knegtel and Markus Wagener Richard
N.V. Organon, Oss, Netherlands
Efficacy and selectivity in flexible database docking
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Florence Lebon, Marie Ledecq, Zohra Benatallah, Sames Sicsic, Eve de Rosny, Michèle Reboud-Ravaux, René Lapouyade, Olivier Kahn, François Durant
F.U.N.D.P., Namur, Belgium
Copper(II) chelates emerging from rational drug design as a new generation of non-peptide inhibitors of HIV-1 PR
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Mario Lobell, Philip Huxley, Jim Everett, Maria Nerantzaki
British Biotech Pharmaceuticals, Oxford, UK
Analysis and Design of High Throughput Screening Libraries
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Nicolas Majeux, Marco Scarsi, Joannis Apostolakis, Claus Ehrhardt, Amedeo Caflish
Department of Biochemistry, University of Zurich, Switzerland
Exhaustive Docking of Molecular Fragments on Protein Binding Sites with Electrostatic Solvation
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Isabelle Morize
Rhône-Poulenc Rorer, Vitry-sur-Seine, France
Structure Based Library Design - Application of new Systematic Protein Active Site Pharmacophore Analyses
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Chris Murray, Carol Baxter, Bohdan Waszkowycz and Jin Li
Proteus Molecular Design Limited, Macclesfield, UK
Flexible docking using an empirical estimate of binding affinity and applications in virtual screening
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Jürgen Pleiss, Markus Fischer, Rolf D. Schmid
Institute of Technical Biochemistry, University of Stuttgart, Germany
Lipase Engineering Database - comparing shape and properties of substrate binding sites
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Vladimir Poroikov and Dmitrii Filimonov
Institute of Biomedical Chemistry, Moscow, Russia
Selection Of Representative Sub-Sets For A Given Compounds' Sample By Comparing The Predicted Biological Activity Spectra
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Michael Schaefer, Christian Bartels & Martin Karplus
Laboratoire de Chimie Biophysique, Strasbourg, France
Studying secondary structure formation of polypeptides by molecular dynamics simulation
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Volker Schnecke, Leslie A. Kuhn
Department of Biochemistry, Michigan State University, USA
Screening and Docking of Flexible Organic Ligands to Solvated Binding Sites with Induced Complementarity
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Lakshmi S. Narasimhan, C. John Blankley, Christine Humblet, Mark E. Snow
Parke-Davis Pharmaceutical Research, Ann Arbor, USA
Calculated Free Energies of Binding Using the Linear Response Approximation Method
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N.P. Todorov and P.M. Dean
University of Cambridge, UK
Virtual creation and screening of molecules satisfying multiple property constraints
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S.C. Young, L. Brady, J. Li, J.W. Liebescheutz, S.E. Lively, H. Martin, J. Mahler, P.J. Morgan, C.W. Murray, A.D. Rimmer, R. Lowe, R.A. Sykes, B. Waszkowycz
Proteus Molecular Design Limited, Macclesfield, UK
The discovery of novel serine protease inhibitors by structure-based computational screening of virtual combinatorial libraries
(View or download abstract: Postscript, PDF)