Developments and Activities in FMODB up to 2025: A Release Note

Abstract

The fragment molecular orbital (FMO) method enables quantum chemical evaluation of intra- and intermolecular interactions in biomacromolecules at the fragment level. To facilitate data reuse and advance research in structural biology and drug discovery, we have developed the FMO database (FMODB, URL: https://drugdesign.riken.jp/FMODB/), which currently contains 77,277 entries. In this paper, we summarize the key features added to FMODB since 2021, including advanced search capabilities, enhanced interfragment interaction energy (IFIE) analysis tools, a batch IFIE analysis module, a Web API, and cross-links to PDBj. These updates markedly enhance usability and interoperability, thereby enabling more effective application of FMO data.