The SWISS‐MODEL Repository of 3D Protein Structures and Models
Xavier Robin, Andrew Mark Waterhouse, Stefan Bienert, Gabriel Studer, Leila T. Alexander, Gerardo Tauriello, Torsten F. Schwede, Joana Pereira · Methods and principles in medicinal chemistry · 2023
In Computer-aided structure-based drug design (SBDD), the three-dimensional (3D) structure of the target protein is an essential prerequisite. While the Protein Data Bank (PDB) provides experimental structures of proteins and their complexes with small molecules and other macromolecules, computational approaches help to significantly enlarge the structural coverage of the proteins cataloged so far. The SWISS-MODEL Repository (SMR) is a database that provides access to annotated, high-quality structural models, experimentally or computationally derived, for proteins in the UniProt Knowledgebase (UniProtKB). By cross-referencing to annotation databases, SMR allows for the functional interpretation of target proteins for computer-aided SBDD in a user-friendly web-based interface.