Industrial Support

• Aventis Pharmaceuticals Inc.
• Boehringer Ingelheim Corporation
• Bristol-Myers Squibb Company
• Chiron Corporation
• DuPont Pharmaceuticals Company
• Eli Lilly and Company
• Journal of Computer-Aided Molecular Design (KAP)
• Merck & Co., Inc.
• Pharmacia Corporation
• Pharmacopeia, Inc.
• R.W. Johnson Pharmaceutical Research Institute
• Tripos Associates

• Barry Honig (Columbia)
  "Binding Affinities: Do we understand them, can we calculate them, can we circumvent the problem?"
• Johnny Gasteiger (Erlangen)
  "A Hierarchy of Structure Representations"

• Rachel Green (Johns Hopkins)
  "Ribosomal translocation of the mRNA:tRNA complex"
• Gert Vriend (CMBI, Nijmegen)
  "GPCRs, a new structure, a new start"
• Benoit Roux (Cornell)
  "Computational studies of potassium channel blockers"

• Ken Dill (UCSF)
  "Water, Solvation, and the Hydrophobic Effect: Models and Assumptions We Often Make"

"open mike" I (brief oral presentations selected from posters)
moderator Peter Jurs, Penn State

• Mohammad Afshar, RiboTargets
  The search for new anti-ribosomal drugs: results of an in silico screen against the crystal structure of GTPase activating region of the ribosome.
• Stefan Balaz, North Dakota State University
  Subcellular pharmacokinetics in drug design.
• Andreas Bergner, Cambridge Crystallographic Data Centre
  Onward development of Relibase+.
• Antonia T. do Amaral, University of Sao Paolo
  Rational procedures for selection of SEAL parameters.
• Michael F.M. Engels, Janssen
  Mining pharmacological databases: a fuzzy matching method for profile searches.
• Brian B. Goldman, Vertex
  The Kubinyi paradox, Vapnik's statistical learning theory, and support vector machines.
• Michael S. Lajiness, Pharmacia
  Biological promiscuity: what is it and how can you detect it?
• Susan L. McGovern, Northwestern
  A mechanism for nonspecific inhibition of enzymes by small molecules.
• Hanoch Senderowitz, Peptor
  Inhibition of protein-protein interactions through rational design of combinatorial libraries that mimic biological motifs.
• Shi-Yi Yue, AstraZeneca
  Using molecular fragments to predict aqueous solubility.

• Brian Shoichet (Northwestern)
  "Hits, Leads, and Artifacts from Molecular Docking & Other Screens."
• Martin Stahl (Roche)
  "Evaluation of Empirical Scoring Schemes for Virtual Screening"
• Paul Charifson (Vertex)
  "Docking & Scoring: Big Ideas, Images, and Distorted Facts"

• Michal Vieth (Lilly)
  "Docking in QSAR and virtual screening. How close are we to understanding molecular recognition?"
• Christian Lemmen (Dupont)
  "Applying Support Vector Machines in the Drug Discovery Process"

• Klaus Gundertofte (Lundbeck)
  "Common Pharmacophores (Super-pharmacophores) in Ion Channels, GPCRs, and Transporters"
• Gabriele Cruciani (U. of Perugia, Italy)
  "Grid independent descriptors in pharmacophore identification and structure-property predictions"
• Jan Kelder (Organon)
  "The Discovery of Novel, Structurally Diverse Serotonergic Ligands through 3D-Database Pharmacophore Searches"

• Hans Matter (Aventis)
  "Understanding Affinity and Selectivity of Protease Inhibitors by Combining Structure-Based Design and 3D-QSAR Approaches."
• Regine Bohacek (Ariad)
  "Structure based design of scaffolds and side chain libraries results in high affinity ligands for the shallow binding site of Src SH2"

• Bill Egan (Pharmacopeia)
  "Computational ADME Modeling: Data Quality, Robust Statistics, Fast vs. Slow Models, and Different Ways of Looking at the ADME Problem"
• Phil Burton (Pharmacia)
  "Mechanistic considerations in modeling drug absorption"
• Edwin Matthews (FDA)
  "Computational prediction of toxicological properties"

• Raima Larter (IU)
  "Modeling Calcium Waves and other Nonlinear Dynamic Events in the Brain"