Ibrahim Roshan Kunnakkattu

This study introduces ECIFP, a method to analyze ligand binding modes in the PDB, showing it can identify similar binding sites and detect binding-mode similarities across diverse ligands.

The paper introduces PDBe tools for analysing small molecules in the PDB, enhancing ligand data access, interaction analysis, and functional role identification.

PDBe CCDUtils processes and analyzes small molecules from the PDB using RDKit, offering tools for property computation and database cross-references.