Participating in the Challenge

j-wags edited this page May 17, 2018 · 84 revisions

We have challenge data packages already being posted on a weekly basis and are accepting weekly external docked results.

celpp week wheel flow chart

If you are interested in joining CELPP, send an email to:

drugdesigndata@gmail.com

Please provide the following information:

  • D3R account email (one can create a free account here)
  • Box account email (one can create a free personal Box account here)
  • Email address that will receive your weekly evaluation results.
  • If more then one submission is desired let the team know by stating I would like to submit X submissions per week. This request may be included in the initial registration email or later by emailing D3R at the address above.

Example email:

Subject: New CELPP Participant Registration

Dear D3R Team,
My name is Molly Molecule, and I am interested in joining CELPP.  
My D3R email is mole34@avagadro.edu, and my box username is mole2@gmail.com.  
Please send evaluation results to mole@foo.com.

Sincerely,
Molly

Upon receiving the email D3R staff will send an email with instructions.

To make it easier to participate, we have developed the CELPPade package. Please visit its wiki page for more information.

Click here to see how the challenge works

DISCLAIMER

  • We are still fixing glitches, so there is no guarantee a given week will have a challenge data package.
  • If the PDB provides their file late or our pre-processing runs slow, the arrival of the data package could be delayed.
  • Result evaluations will be sent by email.
  • The evaluations are provided only as RMSD relative to the poses in the newly released crystal structures. Other metrics, such as RSR, will be forthcoming.
  • Each of a participant's submission folders will be assigned a persistent CELPP ID that is different from the submission folder name. Similar to Grand Challenge identifiers, CELPP IDs will be nonconsecutive and random. The CELPP ID of a submission folder will remain the same between weeks.
  • Evaluation results for all submitted predictions will be publicly shown on the D3R website, but by default will only be identified by their CELPP IDs.
  • Similarly, submitted files will be publicly available for download, but by default will only be identified by their CELPP IDs.
  • A participant may request that identity and method information for any of their CELPP IDs be publicly listed on our website.
  • If you choose to deanonymize one of your CELPP IDs, we will request a substantial method description. This description may consist of of a text summary, DOIs of any relevant articles, code/commands used, and/or machine images of your workflow.
  • Although we will do our best to ensure the correctness of evaluations and posted results, there is no guarantee that they will be error-free.
  • If we update our evaluation method, we will attempt to retroactively reevaluate your previous submissions and your updated evaluations will be added to the website; however, we aim to host the records of previous evaluations, to maintain agreement with publications.
  • This challenge falls under the D3R license found at: https://github.com/drugdata/D3R/blob/master/LICENSE.txt
  • IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS challenge and or participation, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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