Chemoinformatic
This directory contains 3 workflows.
DrugDiscovery - compound properties predictions
This workflows takes a list of chemical structures form .sdf and returns flags for structural alerts for - PAINS (Pan-Assay INterference compoundS, […]
Public Bioassay Data Extraction_v2
Public Bioassay Data Extraction_v2 Thsi workflow can pull out bioassay-related data from PubChem and ChEMBL based on either compounds (with pubchem ids) […]