Data files

Results of default run of Schrödinger QikProp (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, QikProp v4.6.) for the entire in silico pteridine library. QikProp in silico predicts various physico-chemical compound properties and advanced descriptors related to administration, distribution, metabolism, excretion and toxicity of the compounds.

Zip file with Python module used to correlate compound descriptors predicted with Schroedinger QikProp with observed anti-parasitic effect against T. brucei brucei bloodstream forms. The script allows a leave-one-out analysis in addition to the default correlation analysis, where data for each compound is skipped once before the correlation analysis is re-performed. An example config file is provided with the zip-archive. For further instructions and information on the available settings, also ...

Zip-file with Python module used to calculate trivariate statistics between the inhibition of parasitic target enzymes pteridine reductase 1 and dihydrofolate reductase and the corresponding inhibition of T. brucei brucei bloodstream forms. The script makes use of an expansion of pairwise Pearson or Spearman correlations. For further details, also refer to the README file.

Note: "FigSM.A.1_Model-A.cps" corresponds to "SM-A-no design FigSM.A.1_Model-A.cps" in Suppl. Inform.

Python script wrapping up (executing) all the steps of the workflow the user enters in it. Together with "names.py" this script requires input files to be located in a folder called "input" in the same directory.

Input data (viscosities, in .csv format) for the modelling workflow, collected from literature, see associated publication for details.

Resulting data from the modelling workflow, see associated publication.

The modelling workflow used on the input data, which leads to the results, see associated publication.

Python script allowing the user to define the names of the input files to be used. Together with "wrapper.py" this script requires input files to be located in a folder called "input" in the same directory.

Data file containing protein ID and pre-processed proteomic data, in addition to protein groups (peptide counts etc) determined in cod liver of cod exposed to PAH and PFAS mixtures.

Results of lipid species (expressed in pmol) determined in cod liver microsomes exposed to PAH and PFAS

Concentrations of PFAS in liver and PAH metabolites in bile of cod exposed to mixtures of PAHs and PFASs