Journal of cheminformatics
Empowering federated learning for robust compound-protein interaction prediction across heterogeneous cross-pharma domains.
Takuto Koyama, Hiroaki Iwata, Ryosuke Kojima, Takao Otsuka, Aki Hasegawa, Seungeon Lee, Hiroshi Ueda, Toshiharu Morimoto, Ryoko Sasaki, Nao Torimoto, Sei Murakami, Manabu Tojo, Teruki Honma, Shigeyuki Matsumoto, Yasushi Okuno
Published: 202610.1186/s13321-025-01147-5
Abstract
Accurately predicting novel compound-protein interactions (CPIs) is essential for accelerating drug discovery. The generalizability of machine learning-based CPI prediction models relies significantly on the availability and diversity of CPI datasets…
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