Data files

More information can be found on GitHub: https://github.com/zhxiaokang/fishDefensome/tree/main/developmentalStages/zebrafish

Source code and relevant files can be found on GitHub: https://github.com/zhxiaokang/fishDefensome/tree/main/developmentalStages/stickleback

There are four datasheets in the Excel file: 1. Gene pattern and the corresponding category (the gene list is then divided into the other three datasheets); 2. These gene names (patterns) can be directly followed by either a letter or a number; 3. These gene names (patterns) should be directly followed by a letter; 4. These gene names (patterns) should be directly followed by a number.

Biometric data from in vivo II experiment

The reactions existing in the auto-generated draft model are shown in blue, and the manually filled gaps are shown in green. Comparing our draft model with the same subsystem from model iHepatocytes2322, the missing reactions are highlighted in pink. The pink dots indicate the parent toxicants.

gadMorTrinity can be found at: https://doi.org/10.6084/m9.figshare.13067354.v1

COBRA Matlab toolbox was used.

Small set of values for entering into NetLogo simulation

PDB file of the prepared human dihydrofolate reductase docking receptor based on chain A of PDB-ID 1u72 with a conserved set of structural waters.

PDB file of the prepared human dihydrofolate reductase docking receptor based on chain A of PDB-ID 1u72 without additional water molecules.

PDB file of the prepared Leishmania major dihydrofolate reductase docking receptor based on a published homology model of LmDHFR (Panecka-Hofman et al. (2017) Biochim Biophys Acta Gen Subj. 1861(12), 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012) without water molecules.

PDB file of the prepared Leishmania major pteridine reductase 1 docking receptor based on chain A of PDB-ID 1e92 with a conserved set of structural waters.

PDB file of the prepared Leishmania major pteridine reductase 1docking receptor based on chain A of PDB-ID 1e92 without additional water molecules.

PDB file of the prepared Trypanosoma brucei dihydrofolate reductase docking receptor based on chain A of PDB-ID 3rg9 without water molecules.

PDB file of the prepared Trypanosoma brucei pteridine reductase 1 docking receptor based on chain A of PDB-ID 2x9g with a conserved set of structural waters.

PDB file of the prepared Trypanosoma brucei pteridine reductase 1 docking receptor based on chain A of PDB-ID 2x9g without additional water molecules.

Summary of fragments that were used to construct an in silico pteridine library with corresponding fragment identifiers. Connections between the fragments are shown outside the colored boxes. Compounds were composed of a core fragment (C1-C3), an N10 fragment (N1-N7), a PABA fragment (P1-P10) and, for any PABA fragment except P8, P9 and P10, a tail fragment (T1E1-T7).

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 ...