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.