News
Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd! August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013
Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available! Sept. 24, 2013
The rules and challenge data pages have been updated. Sept. 2, 2013
The CASMI 2013 Challenges have been officially released! August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd! August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013
Results in Category 4
Summary of Rank by Challenge and Participant
Unfortunately we did not receive any external submissions for this category. The challenges were approached in as unbiased a way as possible, without adjusting the scoring to obtain optimal results. Nevertheless, the results could be be quite different if these challenges were undertaken by an independent lab.schymane | |
---|---|
eims_challenge1 | 20 |
eims_challenge2 | 1 |
eims_challenge3 | 3 |
eims_challenge4 | 2 |
eims_challenge5 | 2 |
eims_challenge6 | 5 |
eims_challenge7 | 1 |
eims_challenge8 | 1 |
eims_challenge9 | 3 |
eims_challenge10 | 2 |
eims_challenge11 | 1 |
eims_challenge12 | 1 |
eims_challenge13 | 13 |
eims_challenge14 | 1 |
eims_challenge15 | 1 |
eims_challenge16 | 1 |
Participant information and abstracts
ParticipantID: schymane Category: category4 Authors: Schymanski, Emma(1) and Meringer, Markus (2) Affiliations: (1) Eawag: Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, CH-8600 Dübendorf, Switzerland (2) DLR: German Aerospace Centre, Münchnerstrasse 20, D-82234 Oberpfaffenhofen-Wessling, Germany Automatic pipeline: partially Spectral libraries: yes Abstract: We processed Category 4 challenges with the MOLGEN-MS, using classifier information from both MOLGEN-MS and the NIST 2011 library. NIST classifiers were added manually. Candidates were fragmented using the MOLGEN-MS "ReNeGe" module to get match values. These were then supplemented with additional information including partitioning information and steric energy. log Kow values were calculated with EPI Suite. File conversions were performed with Notepad++ and OpenBabel (SDF => SMILES/InChI). Steric energy was calculated with MOLGEN-QSPR, adding hydrogens then performing 10 iterations of the 3D optimisation before calculating the steric energy index and exporting to plain text. Candidates were scored taking into account the match values from MOLGEN-MS, the steric energy and, for Challenges 3-16, also whether the candidate was in the expected log Kow range or not. This led to a consensus score of (MV/100 + (1-E/max(E)))/2 for Challenges 1 and 2 and (MV/100 + KowYN + (1-E/max(E)))/2 for the remaining challenges, where KowYN = 1 if the candidate was within the logKow range +/- 1 and 0 if outside this range.
Details per Challenge and Participant. See legend at bottom for more details
The table is also available as CSV downloadparticipant | category | challenge | rank | tc | bc | wc | ec | rrp | p | wbc | wwc | wec | wrrp |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
schymane | category4 | eims_challenge1 | 20 | 93 | 18 | 73 | 2 | 0.80 | 0.02 | 0.31 | 0.66 | 0.02 | 0.67 |
schymane | category4 | eims_challenge2 | 1 | 80 | 0 | 79 | 1 | 1.00 | 0.02 | 0.00 | 0.98 | 0.00 | 1.00 |
schymane | category4 | eims_challenge3 | 3 | 3 | 2 | 0 | 1 | 0.00 | 0.33 | 0.67 | 0.00 | 0.00 | 0.33 |
schymane | category4 | eims_challenge4 | 2 | 3 | 1 | 1 | 1 | 0.50 | 0.33 | 0.33 | 0.33 | 0.00 | 0.67 |
schymane | category4 | eims_challenge5 | 2 | 3 | 0 | 1 | 2 | 0.75 | 0.33 | 0.00 | 0.33 | 0.33 | 0.67 |
schymane | category4 | eims_challenge6 | 5 | 187 | 4 | 182 | 1 | 0.98 | 0.01 | 0.02 | 0.97 | 0.00 | 0.98 |
schymane | category4 | eims_challenge7 | 1 | 3 | 0 | 2 | 1 | 1.00 | 0.33 | 0.00 | 0.67 | 0.00 | 1.00 |
schymane | category4 | eims_challenge8 | 1 | 90 | 0 | 89 | 1 | 1.00 | 0.01 | 0.00 | 0.99 | 0.00 | 1.00 |
schymane | category4 | eims_challenge9 | 3 | 3 | 2 | 0 | 1 | 0.00 | 0.33 | 0.67 | 0.00 | 0.00 | 0.33 |
schymane | category4 | eims_challenge10 | 2 | 6 | 1 | 4 | 1 | 0.80 | 0.17 | 0.17 | 0.67 | 0.00 | 0.83 |
schymane | category4 | eims_challenge11 | 1 | 45 | 0 | 44 | 1 | 1.00 | 0.09 | 0.00 | 0.91 | 0.00 | 1.00 |
schymane | category4 | eims_challenge12 | 1 | 1 | 0 | 0 | 1 | 1.00 | 0.00 | 0.00 | 0.00 | 1.00 | |
schymane | category4 | eims_challenge13 | 13 | 13 | 12 | 0 | 1 | 0.00 | 0.02 | 0.98 | 0.00 | 0.00 | 0.02 |
schymane | category4 | eims_challenge14 | 1 | 1 | 0 | 0 | 1 | 1.00 | 0.00 | 0.00 | 0.00 | 1.00 | |
schymane | category4 | eims_challenge15 | 1 | 19 | 0 | 18 | 1 | 1.00 | 0.07 | 0.00 | 0.93 | 0.00 | 1.00 |
schymane | category4 | eims_challenge16 | 1 | 1 | 0 | 0 | 1 | 1.00 | 0.00 | 0.00 | 0.00 | 1.00 |
Table legend:
- rank
- Absolute rank of correct solution
- tc
- Total number of candidates
- bc
- Number of candidates with a score better than correct solution
- wc
- Number of candidates with a score worse than correct solution
- ec
- Number of candidates with same score as the correct solution
- rrp
- Relative ranking position (1.0 is good, 0.0 is not)
- p
- Score of correct solution
- wbc
- Sum of scores better than correct solution
- wwc
- Sum of scores worse than correct solution
- wec
- Sum of scores equal to correct solution
- wrrp
- RRP weighted by the scores (1 is good)