Conference Program
 
Computer Aided Drug Design
July 29 - August 3, 2007
Tilton School
Tilton, NH
Chair:
Richard A. Lewis

Vice Chair:
Brian K. Shoichet

The GRC on Computer-Aided Drug Design has been held every second year, starting life as the Quantitative-Structure Activity Relationships GRC in the 1970s. The chair and vice-chair usually alternate between a scientist from academia and from industry. Because computer-aided drug design covers a wide field of research, each conference focuses on the key areas areas of innovation and progress at the time, leading to a very dynamic atmosphere.

The meeting will again be held in Tilton School NH, where we have been happily accomodated for several years. The format is the usual GRC one: speakers should talk about unpublished work, with plenty of time reserved for discussion, participants will be a mix of researchers from industry and academia, of different ages, backgrounds, and from different countries. Poster sessions will offer participants the opportunity to show their work and to initiate discussion.

SUNDAY
2:00 pm - 11:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pm Protein-Protein Interface Inhibitors
Discussion Leader: Kate Holloway (Merck)
7:40 pm - 8:20 pmLynne Regan (Yale)
"Small molecule inhibitors of protein-protein interactions"
8:20 pm - 8:35 pm Discussion
8:35 pm - 9:15 pmShaomeng Wang (U. Michigan)
"Computational approaches for the design and discovery of potent small-molecule inhibitors of the MDM2-p53 interaction"
9:15 pm - 9:30 pm Discussion
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pm Chemical Information & Target ID I
Discussion Leader: Tudor Oprea (U. New Mexico)
9:00 am - 9:45 amPeter Willett (U. Sheffield)
"Similarity & machine-learning methods for ligand-based virtual screening"
9:45 am - 10:00 am Discussion
10:00 am Coffee Break / Group Photo
10:30 am - 11:15 amBobby Glenn (U. Cambridge)
"Extending fingerprints to protein-Ligand interactions: Binding similarity and Bioisosterism"
11:15 am - 11:30 am Discussion
11:30 am - 12:30 pm Open Mike Session (12x5 minute talks by poster presenters)
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 pm Chemical Information & Target ID II
Discussion Leader: Michal Vieth (Lilly)
7:30 pm - 8:15 pmPaul Clemons (Broad Institute)
"Profiling small molecules, cell states, and assay measurements using the scoring system underlying ChemBank"
8:15 pm - 8:30 pm Discussion
8:30 pm - 9:15 pmAndrew Hopkins (Pfizer)
"Designer Polypharmacolgy: application of chemogenomics databases to network biology"
9:15 pm - 9:30 pm Discussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pm Fragment Based Discovery
Discussion Leader: Lakshmi Narasimhan (Pfizer)
9:00 am - 9:45 amGerhard Klebe (U. Marburg)
"TBA"
9:45 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:15 amPhillip Hadjuk (Abbott)
"Protein-Ligand Interactions: Lessons from a Decade of NMR-Based Screening"
11:15 am - 11:30 am Discussion
11:30 am - 12:15 pmMike Hann (GSK)
"Creating space for drug discovery by understanding the complexity of the space"
12:15 pm - 12:30 pm Discussion
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 pmNew Advances in ADME
Discussion Leader: Dan Ortwine (Pfizer)
7:30 pm - 8:30 pm Open Mike Session (12x5 minute talks by poster presenters)
8:30 pm - 9:15 pmFranco Lombardo (Novartis)
"The Orderly Prediction of Volume of Distribution in Human via a Random Forest Model"
9:15 pm - 9:30 pm Discussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pm Binding Affinity and Flexibility
Discussion Leader: Anthony Nichols (OpenEye)
9:00 am - 9:45 amMike Gilson (U. Maryland)
"Molecular Flexibility and Configurational Entropy"
9:45 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:15 amArieh Warshel (USC)
"How much can we really learn form transition state analogues about real transition states"
11:15 am - 11:30 am Discussion
11:30 am - 12:15 pmIvet Bahar (U. Pittsburgh)
"Intrinsic motions of proteins and their role in substrate binding"
12:15 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
(Nominations for the next Vice Chair)
7:30 pm - 9:30 pm Advances in Membrane Proteins Structures
Discussion Leader: Jenny Krumrine (AZ)
7:30 pm - 8:15 pmRobert Stroud (UCSF)
"Facing the Wall in Drug Design"
8:15 pm - 8:30 pm Discussion
8:30 pm - 9:15 pmKrzysztof Palczewski (Case Western)
"Rhodopsin as a model of G protein coupled receptors"
9:15 pm - 9:30 pm Discussion
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pm Docking and Scoring
Discussion Leader: Gerhard Klebe (U. Marburg)
9:00 am - 9:45 amRuben Abagyan (Scripps)
"Induced fit in ligand docking"
9:45 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:15 amMatt Jacobson (UCSF)
"Improving the robustness of docking against homology models and flexible receptors"
11:15 am - 11:30 am Discussion
11:30 am - 12:15 pmMarcel Verdonk (Astex)
"Validation & application of molecular docking methods for fragment-based drug discovery"
12:15 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
(Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair)
8:00 pm - 9:30 pm Keynote
Discussion Leader: Richard Lewis (Novartis)
8.00 pm - 8.30 pmYvonne Martin (ex Abbott)
8:30 pm - 9:15 pmBill Jorgensen (Yale)
"FEP-Guided Lead Optimization of anti-HIV Agents"
9:15 pm - 9:30 pm Discussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture