View PDB Structures
This workflow allows to interactively explore in 3D the PDB structure with the small molecule ligand. The RCSB PDB is accessed via the PDB Connector Query […]
_01_ChemicalLibraryEnumeration
Chemical Library Enumeration This example flow will take an SDFile containing organic amines and acids and will perform a amide formation reaction. You […]
W6_Maximum_common_substructure
W6_Maximum_common_substructure In order to visualize shared scaffolds and thereby emphasize the extent and type of chemical similarities or differences […]
RDKIT-pains
Modified to use SD file as input, and PAINS strings in SMARTS format from Rajarshi Guha. "PAINS Substructure Filters as SMARTS. […]
02_Bioactivity_Prediction_Transform
This workflow is the second one executed by the Model Factory. It removes artifacts and computes chemical fingerprints using RDKit cheminformatics library […]
Bioactive compound library
Bioactive compound library Selection of compounds from bioactive compound library using activity data from PubChem. Manuscript in preparation.