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.