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Computer Aided Drug Design
Gordon Research Conference

The Impact of Computational Sciences along the Drug Discovery Process

Dates

July 17-22, 2011

Location

Mount Snow
West Dover, VT

Organizers

Chair:
Gerhard Klebe

Vice Chair:
Martin Stahl

Meeting Description

The Gordon Research Conference on Computer-Aided Drug Design has been a premier conference in computer-aided drug design since its inception as the QSAR GC in the 1970s. It brings together experts from industry and academia for the presentation of cutting-edge research and for open and stimulating thought exchange. A focus for the 2011 conference will on how the involvement and application of computational methods support the many stages and aspects of the drug discovery process. What is the real impact of these methods on the discovery process? Which techniques are successful today, which areas will require more of our collective attention? The conference will feature carefully chosen drug design case studies and a session on ADMET modeling. Furthermore, many current frontiers will be explored: recent improvements in our understanding of protein-ligand interactions, new application domains for prediction and data analysis, and work beyond small molecules as modalities.

For the first time, the conference will take place in Mount Snow Resort, VT. It is a condition of their invitation that speakers give talks on largely unpublished, cutting edge results. As in the past, there will be ample time for discussion. Discussion sessions are lively and controversy is welcomed. All conferees are encouraged to present posters. This meeting is typically oversubscribed, and we encourage submission of applications by early 2011. Participants will be a mix of researchers from industry, academia, and government, of different ages, backgrounds, and countries. Despite the popularity of the conference, students, postdocs, and young investigators new to the field should not hesitate to apply.

Contributors

Meeting Program

SUNDAY
2:00 pm - 9:00 pmArrival and Check-in (Office Closed 6:00 pm - 7:00 pm)
6:00 pmDinner
7:30 pm - 7:45 pmIntroductory Comments by GRC Site Staff / Welcome by the GRC Conference Chair
7:45 pm - 9:30 pmCase Studies in Drug Design I: Elaborating Fragments
Discussion Leader: Catherine E. Peishoff (GSK, Collegeville, PA, USA)
7:45 pm - 8:00 pm Introduction by the discussion leader
8:00 pm - 8:30 pm Nicolas Foloppe (Vernalis, Cambridge, UK)
"Structure-based Discovery and Elaboration of Inhibitors of the Chk1 Kinase: From Fragment to a Candidate Series"
8:30 pm - 8:45 pm Discussion
8:45 pm - 9:15 pm Gianni Chessari (Astex, Cambridge, UK)
"Progression of Fragment Hits into Lead Molecules"
9:15 pm - 9:30 pm Discussion
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmCase Studies in Drug Design II: What Works, What Doesn't?
Discussion Leader: Catherine E. Peishoff (GSK, Collegeville, PA, USA)
9:00 am - 9:25 am Georgia McGaughey (Merck, West Point, USA)
"Conformational Studies of Small Molecules and Applications to Lead Optimization"
9:25 am - 9:35 am Discussion
9:35 am - 10:00 am Veer Shanmugasundaram (Pfizer, Groton, USA)
"A Tale of Two Receptors - On AR, ER and Targeting Switches in NHRs"
10:00 am - 10:10 am Discussion
10:10 am - 10:40 am Group Photo / Coffee Break
10:40 am - 11:05 am Pascal Furet (Novartis, Basel, Switzerland)
"Structure-based Design of a New Class of Potent Non Peptide Inhibitors of the p53-MDM2 Interaction"
11:05 am - 11:15 am Discussion
11:15 am - 11:40 am Kaushik Raha (GSK, Collegeville, USA)
"Structure-based Design of a Potent Inhibitor of Pi3K Alpha"
11:40 am - 11:50 am Discussion
11:50 am - 12:15 pm Scott Bembenek (Johnson & Johnson, San Diego, USA)
"Computer-Aided Drug Discovery of HIF Prolyl Hydroxylase Inhibitors for the Treatment of Anemia"
12:15 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session I
6:00 pmDinner
7:30 pm - 9:30 pmPrediction of ADMET Properties I
Discussion Leader: Pat Walters (Vertex, Cambridge, USA)
7:30 pm - 7:40 pm Introduction by the discussion leader
7:40 pm - 8:20 pm Nigel Greene (Pfizer, Groton, USA)
"Combining Physicochemical Properties and In Vitro Assays to Predict In Vivo Outcomes"
8:20 pm - 8:35 pm Discussion
8:35 pm - 9:15 pm Holger Fischer (Roche, Basel, Switzerland)
"Designing Drug Like Molecules: Impact of a Holistic Data Analysis Approach in Drug Discovery"
9:15 pm - 9:30 pm Discussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmThe State of the Art of Calculating Protein-Ligand Interactions
Discussion Leader: Ajay Jain (UCSF, San Francisco, USA)
9:00 am - 9:15 am Introduction by the discussion leader
9:15 am - 9:55 am Neil Taylor (Desert Scientific, Sydney, Australia)
"An Exploration of Network Hotspots and Cooperativity in Protein-Ligand Recognition"
9:55 am - 10:10 am Discussion
10:10 am - 10:40 am Coffee Break
10:40 am - 11:20 am Jonathan Essex (University of Southampton, UK)
"Rigorous Free Energy Calculations in Drug Discovery: What Can they Really Do?"
11:20 am - 11:35 am Discussion
11:35 am - 12:15 pm Demetri Moustakas (AstraZeneca R&D Boston)
"Towards a Single-point Estimate of the Binding Free Energy"
12:15 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 6:00 pmFree Time
6:00 pmDinner
7:30 pm - 9:30 pmPrediction of ADMET Properties II
Discussion Leader: Pat Walters (Vertex, Cambridge, USA)
7:30 pm - 8:10 pm Chihae Yang (Altamira LLC, Columbus, OH, USA)
"Leveraging the Past to Jump Start the Future: Using a Computational Battery of Methods for Toxicity Assessment"
8:10 pm - 8:30 pm Discussion
8:30 pm - 9:10 pm Scott Boyer (AstraZeneca, Gothenburg, Sweden)
"The Reality of Using Computational Tools to Reduce Safety Risk"
9:10 pm - 9:30 pm Discussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 11:30 amNew Structures, New Insights: G Protein-Coupled Receptors
Discussion Leader: Brian Shoichet (UCSF, San Francisco, USA)
9:00 am - 9:10 am Introduction by the discussion leader
9:10 am - 9:50 am Gebhard Schertler (Paul-Scherrer-Institute, Switzerland)
"Structure of Inactive and Active G Protein-Coupled Receptors: Implication for Activation and Ligand Binding"
9:50 am - 10:05 am Discussion
10:05 am - 10:35 am Coffee Break
10:35 am - 11:15 am Stefano Costanzi (NIH, Bethesda, USA)
"G Protein-Coupled Receptors: Structural Modeling and Computer-Aided Ligand Discovery"
11:15 am - 11:30 am Discussion
11:30 am - 12:30 pmOpen Mic Session
5 minute talks by poster presenters
Discussion Leader: Daniel Ortwine (Genentech, South San Francisco, USA)
  • Michael Betz (Philipps-University Marburg, Germany)
    "Prediction and Scoring of Water Molecule Networks in the Protein-Ligand Interface"
  • John D. Chodera (University of California Berkeley, USA)
    "Critical Assessment of Errors in Isothermal Titration Calorimetry and Evidence for Entropy-Enthalpy Compensation in Ligand Binding"
  • David R. Hall (Boston University, USA)
    "Structural Conservation of Druggable Hot Spots in Protein-Protein Interfaces"
  • Nadine Schneider (Hamburg University, Germany)
    "HYDEing the False Positives - Scoring for Lead Optimization"
  • Felix Gut (Philipps-University Marburg, Germany)
    "Are Experimentally Obtained Fragments really Placed in Calculated Local Energy Minima?"
  • Lars Ruddigkeit (University of Berne, Switzerland)
    "More than 230 Billion Molecules for Virtual Screening in the Chemical Universe Database GDB-17"
  • Christian Laggner (UCSF, San Francisco, USA)
    "Chemical Informatics and Target Identification in a Zebrafish Phenotypic Screen"
  • Samy Meroueh (Indiana University School of Medicine, USA)
    "Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation"
  • Folasade M. Olajuyigbe (Federal University of Technology, Nigeria)
    "Triggering reactions in crystals of HIV-1 protease"
  • Falgun Shah (University of Mississippi, USA)
    "Designing Reversible, Non-Peptidic and Selective Inhibitors of Falcipain, Cysteine Protease of Malaria Parasite Plasmodium Falciparum"
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session II
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair
7:30 pm - 9:30 pmPrediction of Small Molecule Crystal Structures
Discussion Leader: Georgia McGaughey (Merck, West Point, USA)
7:30 pm - 7:40 pm Introduction by the discussion leader
7:40 pm - 8:20 pm Marcus Neumann (Avantgarde Pharmaceuticals, Freiburg, Germany)
"Tailor-made Force Fields - From Crystal Structure Prediction to Drug Discovery Applications"
8:20 pm - 8:35 pm Discussion
8:35 pm - 9:15 pm Colin Groom (Cambridge Crystallographic Data Center, Cambridge, UK)
"Applying the Knowledge Derived from Half a Million Small Molecule Crystal Structures"
9:15 pm - 9:30 pm Discussion
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmProtein Design
Discussion Leader: Karyn O'Neil (Johnson & Johnson Ventures, King of Prussia, USA)
9:00 am - 9:15 am Introduction by the discussion leader
9:15 am - 9:55 am Bill deGrado (University of Pennsylvania, Philadelphia, USA)
"Substrate and Function-Directed Design of Proteins and Peptide Assemblies"
9:55 am - 10:10 am Discussion
10:10 am - 10:40 am Coffee Break
10:40 am - 11:20 am James Fraser (UCSF, San Francisco, USA)
"Some like it hot: accessing and designing protein conformational ensembles using room temperature X-ray crystallography"
11:20 am - 11:35 am Discussion
11:35 am - 12:15 pm Brian Kuhlman (University of North Carolina, Chapel Hill, USA)
"Computational Design of Protein Interfaces and Switches"
12:15 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 6:00 pmFree Time
6:00 pmDinner
7:30 pm - 9:00 pmKeynote Session
Discussion Leader: Brian Kuhlman (University of North Carolina, Chapel Hill, USA)
7:30 pm - 8:30 pm Jim Wells (UCSF, San Francisco, USA)
"Turning Enzymes ON with Small Molecules"
8:30 pm - 9:00 pm Discussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture
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