Data files

The NFDI4Health Task Force COVID-19 Metadata Schema Mapping (Metadata Schema Mapping) contains a list of properties describing a resource being registered in the Study Hub of the NFDI4Health Task Force COVID-19 (Study Hub) and how those properties align with other standards (FHIRE, CDISK, DRKS, ITRCP)

The NFDI4Health Task Force COVID-19 Metadata Schema (Metadata Schema) contains a list of properties describing a resource being registered in the Study Hub of the NFDI4Health Task Force COVID-19 (Study Hub).

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).