Author

Kouta Murasaki

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Open access Aug 2026

Resolution-standardized evaluation of ligand atomic coordinates in crystallographic structures using machine learning

The aBCC provides a common framework for assessing and communicating the local coordinate reliability between structural biologists and researchers in structure-based drug discovery and provide a foundation for further development and refinement of machine learning-based coordinate validation.

I. Miyaguchi, H. Hata, Takaaki Kuribayashi et al. · bioRxiv · 0 citations

Open access Jul 2026

Quantum Computing Calculations of Protein–Ligand Binding Energies Using Decomposition Methods on Simulated and Real Quantum Hardware

The results demonstrated that the use of quantum algorithms can enhance the binding energy correlation value, offering potential applications in the workflow of computer-aided drug design.

Hironobu Kitajima, Carlos Bistafa, Takao Kobayashi et al. · Journal of Chemical Informat... · 0 citations