No worries if you didn't make it to the ACS meeting in San Francisco. Here is a PDF of the TDTi poster that was outside of the COMP sessions. Click here or on the image of the poster to get the PDF.

Thank you to everyone that attended the TDTi symposium at the San Francisco ACS meeting! If you missed any of the talks, please download the tutorials of the winners and other participants here. 

We also had a great time meeting everyone and celebrating the accomplishments of the TDTi 2014 Challenge winners at the joint TDT - COMP-Together event on Monday evening. 

We look forward to seeing everyone at the next TDTi event!

We want to thank everyone that participated in the 2014 Challenge for their hard work and contributions to the research of neglected diseases. A great aspect of TDTi challenges is being able to see how different research groups approached the same research problem. Were the same methods used? How did each group evaluate the ability of their predictions? What applications/software were used? How did each group display their results?

Enough with questions! Check out the 2014 Challenge tutorials. We've posted them here. 

Please join us for Teach-Discover-Treat's 2014 Challenge Award presentation at the ACS National Meeting in San Francisco on Monday, August 11, 2014 from 5:30 to 7:30pm (details below). The award presentation will be part of the COMP-Together networking event.

Mix and mingle with friends and colleagues, hear about highlights from the Teach-Discover-Treat (TDT) initiative, and celebrate the Award winners!

This informal event will be hosted at Chevys Fresh Mex on the corner of 3rd & Howard close to the Convention Center. Show your ACS badge for drinks and snacks. 

The Details:
Monday, August 11, 2014
5:30 – 7:30pm
Chevys Fresh Mex on the corner of 3rd & Howard, San Francisco
Google Map link: https://goo.gl/maps/axJvI

Co-sponsored by the COMP Division, Gilead, and TDT sponsors ( http://TDTproject.org/partners-and-sponsors.html )

The 2014 TDTi competition resulted in 16 high quality computational chemistry tutorials submitted across the four challenges. The judging panel selected the top three winners based on the published criteria for scientific content, presentation and clarity, educational benefit, and reproducibility. The winners receive a TDTi Travel Award when presenting their work at the TDTi 2014 Challenge Award symposium at the ACS 2014 Fall meeting in San Francisco. Stay tuned for updates on the time and location of the symposium and celebratory social event! 

First Place – OpenEye Award
Anti-Malaria Hit Finding Using Classifier-Fusion Boosted Predictive Models (Challenge 1)
Sereina Riniker and Gregory A Landrum
Novartis Institutes for BioMedical Research
 
Second Place – KNIME Award
myChEMBL Virtual Machine: Integration of open cheminformatics tools and open bioactivity data (Challenge 4)
Rodrigo Ochoa, Mark Davies, George Papadatos, Francis Atkinson, and John P Overington
European Bioinformatics Institute (EMBL-EBI)
 
Third Place – Cresset Award
Teach-Discover-Treat 2014, Part 3: Molecular Docking with DOCK 3.7 (Challenge 3)
Ryan G Coleman and Joel Karpiak
Department of Pharmaceutical Chemistry, University of California San Francisco
 
The steering committee decided to also recognize the submissions with the best predictive power in the challenges that included held-out test sets. The list of compounds selected by the winners of these prediction challenges will be ordered for screening by our partners. In addition, they will receive reimbursement of one registration fee to the ACS 2014 Fall meeting in San Francisco. The winners are:
 
Challenge 1: CCL-Malaria
Santiago D Villalba (1) and Floriane Montanari (2)
1. Institute of Molecular Pathology, Vienna, Austria
2. Department of Pharmaceutical Chemistry, University of Vienna, Austria
 
Challenge 2: Winner is still unknown and will be announced later.
 
Challenge 3: Teach-Discover-Treat 2014, Part 3: Molecular Docking with DOCK 3.7
Ryan G Coleman, Joel Karpiak
Department of Pharmaceutical Chemistry, University of California San Francisco
 
All tutorials will be made available for download on this website at the time of the Award symposium.

We hope everyone is making great strides on their TDT challenges. We have been thinking about it and realized that you might need a bit more time to finish. And if you haven't started but wanted to participate, this is the time. Chances like these don't come around everyday.

But how much longer are we going to give you? How about 5 more weeks? That's right. The new submission deadline is Monday, March 10, 2014. Please submit your challenge package(s) here: http://file.teach-discover-treat.org/submit/index.php . Winners will be announced Monday, April 14, 2014.

Good luck and happy modeling!
The TDT Steering Committee

On Tuesday, September 10, at the Indianapolis American Chemical Society (ACS) National Meeting, Hanneke Jansen accepted the ChemLuminary Award from the ACS on behalf of the Computers in Chemistry Division in the category “Innovation and Outstanding Service to Members of a Division” for the Teach-Discover-Treat initiative.

The initiative, under the guidance of the steering committee, has produced a set of 6 tutorials through engaging the scientific community by way of a competition. Three partnerships were established with experts in specific neglected disease challenges to feed the competition with datasets that included held-out test sets and commitments to follow-up on computational predictions with actual wet-lab drug discovery activities. Based on two winning submissions, anti-malaria discovery activities started and resulted in screening of 1,000 commercially available compounds predicted to be hits for plasmodium dihydroorotate dehydrogenase (DHODH). While most of the confirmed hits are close analogues to known DHODH inhibitors, 5 compounds from this effort are considered novel hits. The tutorials are freely available on the TDT website and the scientific results are being written up for publication.