SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:45 pm | Introductory Comments by GRC Site Staff / Welcome by the GRC Conference Chair |
7:45 pm - 8:30 pm | Statistics and Societal Issues, Part I |
| Discussion Leader: Glen Kellogg (VCU, Richmond, VA, USA) |
7.45 pm - 8:15 pm | Craig Bruce (OpenEye Scientific Software, Santa Fe, NM, USA)
"Pandora's Box Plot" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:30 pm | External Perspectives, Part I |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
8:30 pm - 9:15 pm | Stephen T. Ziliak (Trustee and Professor of Economics, Roosevelt University, Chicago, IL,USA)
"The Cult of Statistical Significance and the Future of Biometrics after Matrixx v. Siracusano" |
9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 10:30 am | Practical Statistics, Part I |
| Discussion Leader: Haihong Ni (BioDuro, Beijing, China) |
9:00 am - 9:15 am | Peter W. Kenny (Universidade de São Paulo, Brazil)
"Tales of Correlation Inflation: Eu prefiro a minha comida cozida e meus dados brutos" |
9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Maria A. Gallardo (Universidad de Zaragoza, Zaragoza, Spain)
"Outliers in Theory and Experiment: Lessons from Small Molecule Dipole Moments" |
9:35 am - 9:40 am | Discussion |
9:40 am - 9:55 am | Pat Walters (Vertex Pharmaceuticals, Boston, USA)
"Just Because You Published It Doesn't Make it Right" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Group Photo / Coffee Break |
10:30 am - 12:30 pm | Deeper Issues for Statistics in CADD: Non-ideality |
| Discussion Leader: Martin Stahl (Roche, Basel, Switzerland) |
10:30 am - 11:15 am | Tom Darden (OpenEye Scientific Software, Santa Fe, NM, USA)
"Ideality is Overrated: Making the Most of an Imperfect World" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Anna Linusson (Umeå University, Umeå, Sweden)
"Cost and Correlation: Designing Better Data From the Start" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I |
6:00 pm | Dinner |
7:30 pm - 8:30 pm | Statistics and Societal Issues, Part II |
| Discussion Leader: Yvonne Martin (AbbVie, Chicago, IL, USA) |
7:30 pm - 8:15 pm | Ajay Jain (UCSF, San Francisco, CA, USA)
"The Drunk and the Lamppost: Statistics may Support but not Illuminate" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:30 pm | External Perspectives, Part II |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
8:30 pm - 9:15 pm | Cosma Shalizi (Statistics Department, Carnegie Mellon University, and the Santa Fe Institute)
"Simple Simulation Methods for Quantifying Uncertainty"
|
9:15 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 10:30 am | Practical Statistics, Part II |
| Discussion Leader: Haihong Ni (BioDuro, Beijing, China) |
9:00 am - 9:15 am | Martha S. Head (GSK, Upper Merion, PA, USA)
"One of these things is not like the others?"
|
9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Paul Czodrowski (Merck KG, Germany)
"The Kappa Statistic: Taking Care of Background Rates" |
9:35 am - 9:40 am | Discussion |
9:40 am - 10:00 am | Short Poster Presentations |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 12:30 pm | Deeper Issues for Statistics in CADD: NULL Models |
| Discussion Leader: Anna Linusson (Umeå University, Umeå, Sweden) |
10:30 am - 11:15 am | Woody Sherman (Schrödinger, New York, NY, USA)
"Null Models to Improve Assessment of Virtual Screening Enrichments and Lead Optimization Scoring" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Marcel Verdonk (Astex Pharmaceuticals, UK)
"Statistics don't lie. Or do they?" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I |
6:00 pm | Dinner |
7:30 pm - 8:30 pm | Statistics and Societal Issues, Part III |
| Discussion Leader: Glen Kellogg (VCU, Richmond, VA, USA) |
7:30 pm - 8:15 pm | Greg Landrum (Novartis, Basel, Switzerland)
"Is That a Scientific Report or Just Some Cool Pictures from the Lab? Reproducibility and Computational Chemistry" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:30 pm | External Perspectives, Part III |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
8:30 pm - 9:15 pm | Elizabeth Iorns (CEO, Science Exchange, Palo Alto, CA, USA)
"The Reproducibility Initiative: a Potential Solution to the Irreproducibility Problem"
|
9:15 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 10:30 am | Practical Statistics, Part III |
| Discussion Leader: Haihong Ni (BioDuro, Beijing, China) |
9:00 am - 9:15 am | Ullrika Sahlin (Lund University, Lund, Sweden)
"Uncertainty in QSAR Predictions - Bayesian Inference and the Magic of Bootstrap" |
9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Stephen Johnson (BMS, Princeton, NJ, USA)
"How to Measure to Anything"
|
9:35 am - 9:40 am | Discussion |
9:40 am - 9:55 am | Eric Martin (Novartis, San Francisco, CA, USA)
"Hamming Distance and Hemple's Ravens: How to Build a Euclidean Property Space from Sparse Binary Fingerprints" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 12:30 pm | Deeper Issues for Statistics in CADD: Parameters |
| Discussion Leader: Ajay Jain (UCSF, San Francisco, CA, USA) |
10:30 am - 11:15 am | Kim Branson (Hessian Informatics, Emerald Hills, CA, USA)
"Curb Your Enthusiasm with Bayes Factors" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Vijay Pande (Stanford, Palo Alto, CA, USA)
"Less Art, More Science: A Systematic, Reproducible, Statistically Significant Scheme for Parameterizing Force Fields" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session II |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business 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 - 8:30 pm | Statistics and Societal Issues, Part IV |
| Discussion Leader: Yvonne Martin (AbbVie, Chicago, IL, USA) |
7:30 pm - 8:15 pm | Alex Tropsha (UNC, Chapel Hill, NC, USA)
"What to Expect When you are Expecting... the Editorial Decision on your Manuscript?" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:30 pm | External Perspectives, Part IV |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
8:30 pm - 9:15 pm | Carson Chow (NIH/NIDDK, Bethesda, MD, USA)
"Bayesian methods for parameter estimation and model comparison"
|
9:15 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 10:30 am | Practical Statistics, Part IV |
| Discussion Leader: Haihong Ni (BioDuro, Beijing, China) |
9:00 am - 9:15 am | Gareth Jones (Arena Pharmaceuticals, San Diego, CA, USA)
"Use of Levenberg-Marquardt Fitting for Dose-Response Data" |
9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Istvan Enyedy (Biogen Idec, Boston, MA, USA)
"The Statistics of Virtual Screening and Lead Optimization" |
9:35 am - 9:40 am | Discussion |
9:40 am - 9:55 am | Scott Brown (Sunovion Pharmaceuticals, Woburn, MA USA)
"Analysis in the Presence of Experimental Error - How Good Should You Be?" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 12:30 pm | Deeper Issues for Statistics in CADD: Experimental Data |
| Discussion Leader: Pat Walters (Vertex Pharmaceuticals, Boston, USA) |
10:30 am - 11:00 am | John Chodera (Memorial Sloan-Kettering Cancer Center, NY, NY, USA)
"Experimental (T)error: Strategies for Coping with Data in an Uncertain World - Part 1" |
11:00 am - 11:30 am | Terry Stouch (Science for Solutions, Princeton, NJ, USA)
"Experimental (T)error: Strategies for Coping with Data in an Uncertain World - Part 2" |
11:30 am - 12:00 pm | Discussion |
12:00 pm - 12:25 pm | Nathan Baker (Pacific Northwest National Laboratory, Richland, WA, USA)
"The Importance of Metadata in Preserving and Reusing Scientific Information" |
12:25 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session II |
6:00 pm | Dinner |
7:30 pm - 8:30 pm | Statistics and Societal Issues, Part V |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
7:30 pm - 8:30 pm | General Discussion: Future Directions in Applying Statistics in Molecular Design |
8:30 pm - 9:30 pm | External Perspectives, Part V |
| Discussion Leader: Anthony Nicholls (OpenEye Scientific Software, Santa Fe, NM, USA) |
8:30 pm - 9:15 pm | George Wolford II (Department of Psychological and Brain Sciences, Dartmouth College, Hanover, NH, USA)
"Finding Patterns- A Fish Story" |
9:15 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |