Conference Program
 
COMPUTER AIDED DRUG DESIGN

July 20-25, 2003
Tilton School
Tilton, NH

Chair:
John H. Van Drie

Vice Chair:
Peter Jurs

Students, post-doc's, and scientists newly-established in their careers are especially encouraged to apply to this conference. Based on historical trends, we anticipate that this conference will have many more applicants than positions to fill. Preference will be given to those who intend to present a poster - the scientific quality of that poster will impact the likelihood of acceptance.

In addition, we will have two "open mike" sessions, where the highest-quality posters will be selected, and those presenters will be given an opportunity to make a brief oral presentation on their work. We tried this for the first time in 2001, and it was a great success. This is an excellent opportunity for "new faces in the crowd" to become better known.

This conference has been re-named; from the mid-1970's to 2001, it was called Quantitative Structure Activity Relationships (QSAR).

SUNDAY
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 9:30 pmStructure-Based Design and Quantum Mechanics
Discussion Leader: Chris Lipinski (Pfizer)
7:30 pm - 8:30 pmKenneth Merz (Penn State)
Quantum Mechanics in Drug Design and Discovery
8:30 pm - 9:30 pmHeather Carlson (University of Michigan)
Protein Flexibility and Drug Design: How to Hit a Moving Target
MONDAY
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmQSAR and Molecular Structure Descriptors
Discussion Leader: Gabriele Cruciani (Univ. di Perugia)
9:00 am - 10:00 amLowell Hall (Eastern Nazarene College)
Structure Information and the Interpretation of QSAR Models
10:00 am - 10:30 amCoffee Break
10:30 am - 11:30 amCurt Breneman (Rensselear Polytechnic Institute)
Molecular Property Descriptors with High Information Content for Producing Models with Chemisty-in/Chemistry-out
11:30 am - 12:30 pmTudor Oprea (University of New Mexico)
Navigating the Chemistry/Biology Space
12:30 pmLunch
1:30 pm - 6:00 pmFree Time
6:00 pmDinner
7:30 pm - 9:30 pmQSAR and Molecular Structure Descriptors II
Discussion Leader: Dan Ortwine (Pfizer)
7:30 pm - 8:30 pmAnthony Nicholls (OpenEye Scientific Software)
Steric and Electrostatic Shape: The Fundamental Parameters of Molecular Comparison
8:30 pm - 9:30 pm"Open mike" session - brief oral presentations of selected posters
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmUnderstanding ligand-receptor interactions
Discussion Leader: Brian Shoichet (Northwestern Univ.)
9:00 am - 10:00 amHanneke Jansen (Chiron)
Magnet: an expert system for the analysis of docking results
10:00 am - 10:30 amCoffee Break
10:30 am - 11:30 amCharles Brooks (Scripps Research Institute)
Binding energy landscapes
11:30 am - 12:30 pmGerhard Klebe (Universität Marburg)
Structure-Based Lead Discovery by Docking, Scoring, and Optimization
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmUnderstanding ligand-receptor interactions II
Discussion Leader: Antonia doAmaral (Univ. de São Paulo)
7:30 pm - 8:30 pmWendy Cornell (Novartis)
Application of the MM/GB-SA Method to Nuclear Receptors
8:30 pm - 9:30 pm"Open mike" session II - brief oral presentations of selected posters
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmModelling pharmacokinetics
Discussion Leader: Bill Egan (Vertex)
9:00 am - 10:00 amMike Bolger (USC)
Computational Biopharmaceutics: In silico models for drug discovery, development, and regulation
10:00 am - 10:30 amCoffee Break
10:30 am - 11:30 amUlf Norinder (AstraZeneca)
Machine Learning Techniques in Drug Discovery
11:30 am - 12:30 pmRobert Pearlstein (Aventis)
A Chemist's View of the HERG Potassium Channel
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmModelling toxicology
Discussion Leader: John Dearden (Liverpool John Moores Univ)
7:30 pm - 8:30 pmGreg Pearl (IBM)
Liability Modeling: Hepatotoxicity
8:30 pm - 9:30 pmMarcel de Groot (Pfizer)
Predicting Metabolism Catalyzed by CYP2D6 and CYP2C9
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmNew methodologies
Discussion Leader: Hugo Kubinyi
9:00 am - 10:00 amMic Lajiness (Pfizer)
Strategies for the Identification and Generation of Informative Compound Libraries
10:00 am - 10:30 amCoffee Break
10:30 am - 11:30 amRichard Lewis (Lilly)
Inverse QSAR and Automated Iterative Design
11:30 am - 12:30 pmBob Sheridan (Merck)
Mining Databases with Structures, Activities, and Text
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmStructure-Based Design
Discussion Leader: Yvonne Martin (Abbott)
I.D. Kuntz (UCSF)
Docking Strategies for Library Design
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDepart

FINANCIAL CONTRIBUTORS

 

Astrazeneca R&D Boston
Aventis Pharmaceuticals, Inc.
Boehringer Ingelheim Corporation
Bristol-Myers Squibb Company
Chemical Computing Group, Inc.
Daniel Severance
Eli Lilly & Company
Genentech, Inc.
Gordon Research Conferences
GlaxoSmithKline
Hoffmann-La Roche

IBM
Johnson & Johnson Pharmaceutical R&D
Kluwer Academic Publishers (publishers of J CAMD)
Merck Research Laboratories
Novartis
Pfizer Global R&D
Pharmacia Corporation
Schrodinger, Inc.
Tripos Associates, Inc.
Wyeth-Ayerst Research
Last Updated: May 4, 2006