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Computer Aided Drug Design
Gordon Research Conference

Next Generation Computer-Aided Medicine Design: Going Beyond Traditional Targets, Pathways, Modalities, Agents and Techniques

Dates

July 16-21, 2017

Location

Mount Snow
West Dover, VT

Organizers

Chair:
Patrick Walters

Vice Chair:
Veerabahu Shanmugasundaram

Meeting Description

Next-generation medicine design is no longer about small molecule enzyme inhibitors only! Traditional targets and modalities that have provided rich substrates for drug design and decades of productive industrial and academic research are not the primary targets of the future. There is a slow but steady shift in the target landscape. Novel modalities such as "biased signaling" of GPCRs, covalent kinase inhibitors, allosteric kinase "activators", ion-channel modulators, protein-protein interaction disruptors, protein degraders and gene therapy are areas of intense scientific research.

The 2017 CADD Gordon Conference will focus on next generation computer-aided medicine design as envisioned from a biotech/pharmaceutical industry vantage point. The program is designed to celebrate success stories, share and learn from various project teams' trials and tribulations, emphasize opportunities and challenges in the near future.

The conference will bring together top-class international industrial CADD'ers, researchers and academics. In the spirit of the GRC, every talk in the program will have an element of unpublished work. The program will start with two external perspective presentations highlighting the design and development of novel medicines using case studies and will close with two keynote lectures summarizing progress and providing an outlook in two different areas in the field.

We strongly encourage attendees to submit poster presentations as, historically, a handful of posters have been selected for a rapid-fire, TED-like poster talks. Further posters have been an essential part of the GRC program that generates discussion and interaction among the conference attendees.

The 2017 CADD GRC will continue the tradition of outstanding science presented in a relaxed atmosphere infused with a variety of social activities. As we look forward to another outstanding conference in 2017, we welcome your application. Thank you for your interest in the CADD GRC.

Related Meeting

This GRC was held in conjunction with the "Computer Aided Drug Design" Gordon Research Seminar (GRS). Refer to the associated GRS program page for more information.

Contributors

Final Meeting Program

Sunday
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmDesign and Development of Medicines - An External Perspective
Discussion Leader: Eric Manas (GlaxoSmithKline, USA)
7:40 pm - 8:20 pmKrista Goodman (GlaxoSmithKline, USA)
"Challenges and Opportunities in CADD: A Medicinal Chemist's Perspective"
8:20 pm - 8:35 pmDiscussion
8:35 pm - 9:15 pmGeraldine Taber (Pfizer, USA)
"How Computational Approaches Help to De-Risk a Fast Moving Project"
9:15 pm - 9:30 pmDiscussion
Monday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmExciting Advances in Target and Lead Generation
Discussion Leader: Georgia McGaughey (Vertex Pharmaceuticals, USA)
9:00 am - 9:30 amAlan Whitmore (e-Therapeutics PLC, United Kingdom)
"Network Driven Drug Discovery"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amNathan Brown (Institute of Cancer Research, United Kingdom)
"Data Mining the Medicinal Chemistry Relevant Universe"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amAmy Keating (Massachusetts Institute of Technology, USA)
"Computational and Combinatorial Approaches to Designing Selective Peptide Inhibitors of Protein-Protein Interactions"
11:30 am - 11:45 amDiscussion
11:45 am - 12:00 pmNadine Schneider (Novartis Institutes for BioMedical Research, Switzerland)
"Chemical Topic Modeling: Exploring Molecule Datasets Using a Common Text-Mining Approach"
12:00 pm - 12:05 pmDiscussion
12:05 pm - 12:30 pmPoster Previews
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
3:00 pm - 4:00 pmPower Hour
The GRC Power Hour is an optional informal gathering open to all meeting participants. It is designed to help address the challenges women face in science and support the professional growth of women in our communities by providing an open forum for discussion and mentoring.
"Women in Science"
Organizer: Georgia McGaughey (Vertex Pharmaceuticals, USA)
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmOpportunities for Impact in the Development Space
Discussion Leader: Deborah Loughney (Bristol-Myers Squibb, USA)
7:30 pm - 8:00 pmEdward Sherer (Merck, USA)
"Computational Modeling for Best Chemistry at Launch"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmSteven Wheeler (University of Georgia, USA)
"Catalyst Design Through Computational Screening: Pitfalls and Triumph(s)"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmEric Martin (Novartis, USA)
"Optimizing Bioavailability with Global Sensitivity Analysis of Physiologically-Based Pharmacokinetics"
9:20 pm - 9:30 pmDiscussion
Tuesday
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmOptimizing for Potency and Selectivity
Discussion Leader: Paul Czodrowski (EMD Serono, Germany)
9:00 am - 9:30 amHerman Van Vlijmen (Janssen (Johnson & Johnson), Belgium)
"The Use of FEP to Drive Drug Discovery at Janssen: BACE and PDE2 Inhibitor Design"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amKaren Rossi (Bristol-Myers Squibb, USA)
"Structure Based Design and Optimization Strategies for the Discovery of Potent and Selective Macrocyclic fXIa Inhibitors"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amHuifen Chen (Genentech, Inc., USA)
"Twists and Turns: Challenges and Opportunities of Supporting an Ion Channel Drug Discovery Project"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmMichelle Lamb (AstraZeneca, USA)
"Exploring CK2a Kinase Dynamics and Inhibitor Unbinding Kinetics with Molecular Simulations"
12:15 pm - 12:30 pmDiscussion
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 pmEnabling Methods in ADMET
Discussion Leader: Daniel Ortwine (Genentech, Inc., USA)
7:30 pm - 8:00 pmSereina Riniker (ETH Zurich, Switzerland)
"Interconversion Rates Between Conformational States as Determining Factor for the Passive Membrane Permeability of Cyclic Peptides"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmPrashant Desai (Eli Lilly and Company, USA)
"Free Concentration Index: In Silico/In Vitro Driven Multi-Property Based Optimization of In Vivo Exposure"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmJordi Mestres (ChemoTargets, Spain)
"Systems Pharmacology Approaches to Personalized Medicine"
9:20 pm - 9:30 pmDiscussion
Wednesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmNovel Modalities and Novel Modes of Action
Discussion Leader: Johanna Jansen (Novartis Institutes for Biomedical Research, USA)
9:00 am - 9:30 amJoel Karpiak (GlaxoSmithKline, USA)
"Biased GPCR Signalling: Structure-Based Design of β-Arrestin-Biased Ligands for Aminergic GPCRs"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amNagarajan Vaidehi (Beckman Research Institute of the City of Hope, USA)
"Allosteric Activation of Biological Targets: Use of Allsoteric Hubs in Design"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amAlessio Ciulli (University of Dundee, United Kingdom)
"Targeted Protein Degradation with Small Molecules: How PROTACs Work"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmCharlotte Deane (University of Oxford, United Kingdom)
"From Structures, Networks to Immuno Informatics"
12:15 pm - 12:30 pmDiscussion
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; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
7:30 pm - 9:30 pmGoing Beyond Small Molecules
Discussion Leader: Ye Che (Pfizer, USA)
7:30 pm - 8:00 pmAlan Cheng (Amgen, USA)
"Designing Beyond Rule of 5 Molecules for Tough Targets"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmRaghavan Varadarajan (Indian Institute of Science, India)
"Immunogen Design for HIV-1 and Influenza Vaccines"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmAlexander Bujotzek (Roche, Germany)
"From the Variable Region to Antigens and Complex Formats: Large Molecules, Large Problems?"
9:20 pm - 9:30 pmDiscussion
Thursday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmLate-Breaking Topics
Discussion Leader: John Chodera (Memorial Sloan Kettering Cancer Center, USA)
9:00 am - 9:30 amClara Christ (Bayer AG, Germany)
"Impact of Binding Free Energy Calculations in Drug Design"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amChris Keefer (Pfizer, USA)
"The Use of Pharmacological Matched Molecular Series (MMS) and MMS SAR Networks for QSAR Predictions and Design"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amStephen Boyer (IBM Research, USA)
"Exploring the Use of Chemical Ontologies as a Tool for Predictive Analytics"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmAlexander Tropsha (University of North Carolina at Chapel Hill, USA)
"Drug Repurposing and Adverse Effect Prediction via Social Media/Text Mining"
12:15 pm - 12:30 pmDiscussion
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 pmKeynote Session: New Frontiers in CADD
Discussion Leader: Matthias Rarey (University of Hamburg, Germany)
7:30 pm - 8:15 pmRobert Sheridan (Merck (Retired), USA)
"What I Learned About Machine Learning"
8:15 pm - 8:30 pmDiscussion
8:30 pm - 9:15 pmSriram Subramaniam (National Institutes of Health, USA)
"Cryo-EM in Drug Discovery"
9:15 pm - 9:30 pmDiscussion
Friday
7:30 am - 8:30 amBreakfast
9:00 amDeparture
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