(final) Program


Workshop "Virtual Screening"

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

Monday, March 15, 1999

14:30Opening and Introduction (G. Klebe)
14:45P. Walters, Vertex Pharmaceuticals, Cambridge, USA
Virtual Screening - An Integrated Approach
(View or download abstract: Postscript, PDF)
15:30S. Young, Glaxo-Wellcome, Triangle Park, USA
Sequential Screening
(View or download abstract: Postscript, PDF)
16:15
Coffee break
16:45Y.C. Martin, Abbott, Chicago, USA
Does Virtual Pre-Screening Selection Increase the Observed Quality and Quantity of Hits from Vendor and Combinatorial Libraries?
(View or download abstract: Postscript, PDF)
17:30C. Luttmann, Rhone-Poulenc RORER, Paris, France
Exploiting Receptor Binding Sites Using Pharmacophore Descriptors
(View or download abstract: Postscript, PDF)
19:00
Dinner

Tuesday, March 16, 1999

9:00P. Willett, Univ. Sheffield, England
New Approaches for Similarity Searching In Chemical Databases
(View or download abstract: Postscript, PDF)
9:45J. Sadowski, BASF, Ludwigshafen, Germany
Optimization of the Drug-Likeness of Chemical Libraries
(View or download abstract: Postscript, PDF)
10:30
Coffee break
11:00V. Gillet, Univ. Sheffield, England
New Algorithms for Effective Selection in HTS and Library Design
(View or download abstract: Postscript, PDF)
11:45J. Mestres, Organon, Oss, Netherlands
Ligand-Ligand Similarity versus Protein-Ligand Docking: Comparison of their Performance in Virtual Screening
(View or download abstract: Postscript, PDF)
13:00
Lunch
15:00C. Lemmen, GMD, Bonn, Germany
Molecular Superpositioning as an Effective Tool for Virtual Database Screening
(View or download abstract: Postscript, PDF)
15:45A. G. Skillman, UCSF, San Fransisco, USA
Construction and Design of Combinatorial Libraries
(View or download abstract: Postscript, PDF)
16:30
Coffee break
17:00M. Rarey, GMD, Bonn, Germany
Recent Developments in FlexX: Parallel Virtual Screening and Processing of Combinatorial Libraries
(View or download abstract: Postscript, PDF)
17:45R. Taylor, CCDC, Cambridge, England
Looking for the Free Lunch: Investigating the Trade-Off between Speed and Reliability in Protein-Ligand Docking Using the Program GOLD
(View or download abstract: Postscript, PDF)
18:30H. Briem, Boehringer, Ingelheim, Germany
Lead Identification by Indirect Molecular Descriptors
(View or download abstract: Postscript, PDF)
19:30
Dinner

Wednesday, March 17, 1999

9:00R. Hubbard, Univ. York, England
Generating Consistent Sets of Thermodynamic and Structural Data for Analysis of Protein-Ligand Interactions
(View or download abstract: Postscript, PDF)
9:45A. Mark, ETH Zürich, Switzerland
Rapid Non-empirical Methods for Estimating Relative Binding Affinities
(View or download abstract: Postscript, PDF)
10:30
Coffee break
11:00G. Marshall, Washington Univ., St. Louis, USA
Affinity Predictions and Protein Scoring Functions
(View or download abstract: Postscript, PDF)
11:45M. Stahl, Roche, Basel, Switzerland
Filters for Empirical Scoring Functions to Improve the Scoring in FlexX
(View or download abstract: Postscript, PDF)
13:00
Lunch
15:00H. Gohlke, Univ. Marburg, Germany
Using Empirical Potentials to Predict Protein-Ligand Interactions
(View or download abstract: Postscript, PDF)
15:45I. Mugge, Bayer, New Haven, USA
A Knowledge-based Scoring Function and Its Use in Molecular Docking Studies
(View or download abstract: Postscript, PDF)
16:30
Coffee break
17:00P. Rose, Agouron, San Diego, USA
Virtual SAR by NMR
(View or download abstract: Postscript, PDF)
17:45J. Gasteiger, Univ. Erlangen, Germany
Computer-assisted Synthesis and Reaction Planning in Combinatorial Chemistry
(View or download abstract: Postscript, PDF)
19:00
Dinner
20:30Discussion: Possible Consortium on Scoring Functions (Discussion Leader: T. Oprea, Astra Hässle, Molndal Sweden)

Thursday, March 18, 1999

9:00A. Caflish, Univ. Zürich, Switzerland
Prediction of Nanomolar Inhibitors of Thrombin with SEED (Exhaustive Docking with Electrostatic Solvation) and CCLD (Computational Combinatorial Ligand Design)
(View or download abstract: Postscript, PDF)
9:45L. A. Kuhn, Michigan State University, USA
Merging Computational and In Vitro Screening for Peptidyl Ligands
(View or download abstract: Postscript, PDF)
10:30
Coffee break
11:00A. Leach, Glaxo-Wellcome, Stevenage, England
Practical Techniques for the Design of Combinatorial Libraries
(View or download abstract: Postscript, PDF)
11:45L. Norskov, Novo, Kopenhagen, Denmark
LibPharm: A Virtual Library Screening Tool
(View or download abstract: Postscript, PDF)
13:00
Lunch
14:00
End of Workshop