Icon

_​22_​AtlasCBS

This directory contains 10 workflows.

IconWork-Flow-no-1-Read-Plot-11 HSV 1 

WORKFLOW1 (discussed in Manuscript). First example of reading an external dataset in CSV format, containing: Name, SMiles, affinity_type, value, target_ID. […]

IconWork-Flow-no-1-Read-Plot-11 HSV 4 

WORKFLOW1 (discussed in Manuscript). First example of reading an external dataset in CSV format, containing: CompoundID, SMiles, affinity_type, value-nM, […]

IconWork-Flow-no-2-ChEMBL-data-extractor-AtlasCBS-DHRF-human 

WORFLOW2 (discussed in manuscript). General extract based on target name/number and later submitted query again to extract compounds active against that […]

IconWork-Flow-no-2-ChEMBL-data-extractor-AtlasCBS-Neuraminidase 1 

WORFLOW2 (discussed in manuscript). General extract based on target name/number and later submitted query again to extract compounds active against that […]

IconWork-Flow-no-3-Read-CSV-Calculate-Merge-ChEMBL-target-view 

WORKFLOW 3 (discussed in Manuscript). This workflow allows the user to extract from the ChEMBL database the data for. a certain target as given by the […]

IconWork-Flow-no-3-Read-CSV-Calculate-Merge-ChEMBL-target-view 1 

WORKFLOW 3 (discussed in Manuscript). This workflow allows the user to extract from the ChEMBL database the data for. a certain target as given by the […]

IconWork-Flow-no-4-Read-Calculate-Plot-Neuraminidase-initial-data 4 

WORKFLOW 4 (ADDITIONAL EXAMPLE not discussed in manuscript). Example of reading a fully expanded ChEMBL target-extracted file with the affinity data for […]

IconWork-Flow-no-4-Read-Calculate-Plot-Neuraminidase-initial-data 6 

WORKFLOW 4 (ADDITIONAL EXAMPLE not discussed in manuscript). Example of reading a fully expanded ChEMBL target-extracted file with the affinity data for […]

IconWork-flow-no-5-ChEMBL-data-extractor-AtlasCBS-view-JAK2 

WORKFLOW 5 (Additional example mentioned in the manuscript). General extract based on target name/number and later submitted query again to extract […]

IconWork-flow-no-5-ChEMBL-data-extractor-AtlasCBS-view-JAK4 

WORKFLOW 5 (Additional example mentioned in the manuscript). General extract based on target name/number and later submitted query again to extract […]