ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data

The reliable integration of structural and bioactivity data remains a significant bottleneck in computational chemistry and cheminformatics. While curated databases such as PDBbind and ChEMBL provide valuable resources, integrating structural data in the form of, for example, PDB files and bioactivity assays in the form of structured data, like ChEMBL, is inherently complex, and no fully integrated solution has been published so far. This work introduces ActivityFinder, a fully automated method for linking protein-ligand crystal structures to bioactivity assay data without relying on external services or continuous data connections. The method solely requires structural information in the form of PDB files and…