User-centric design of a 3D search interface for protein-ligand complexes
Konrad Diedrich,
Christiane Ehrt,
Joel Graef
et al.
Abstract:In this work, we present the frontend of GeoMine and showcase its application, focusing on the new features of its latest version. GeoMine is a search engine for ligand-bound and predicted empty binding sites in the Protein Data Bank. In addition to its basic text-based search functionalities, GeoMine offers a geometric query type for searching binding sites with a specific relative spatial arrangement of chemical features such as heavy atoms and intermolecular interactions. In contrast to a text search that r… Show more
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