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Free Energy Perturbation (FEP) Free Energy Perturbation (FEP)

  • With the aim of rescoring docking scores, we have developed a platform that can routinely conduct absolute binding free energy calculations for tens to hundreds of compounds, with the potential for further expansion in scale to thousands.
  • Utilizing the FMO-DFTB method, we have implemented a method that enables us to both significantly speed up resource-intensive quantum chemical calculations while maintaining the accuracy of the calculations.

AI & Simulation for Drug Design AI & Simulation for Drug Design

  • High-quality molecular design combining AI and simulation with the knowledge of medicinal chemists to accelerate the hit-to-lead and optimization process.

Ultra Large Scale Virtual Screening Ultra Large Scale
Virtual Screening

  • Virtual screening implemented according to customer needs, using virtual libraries on the order of billions of compounds, as well as libraries generated and optimized by AI based on multiple parameters.
  • Examination of both structure-based and ligand-based methods to determine the ideal approach for virtual screening.
  • Construction of a platform to reduce computational costs by methods such as the dynamic management of computing resources and active learning-based docking implementation.

High-spec GPU Supercomputers High-spec GPU Supercomputers

  • NVIDIA‑native DGX architecture and highly scalable inter‑node communication
  • High‑speed connectivity with high‑performance storage
  • High security through logical isolation of tenants and networks

Cutting-edge DX Solutions Cutting-edge DX Solutions

  • In addition to company‑specific environments, a highly convenient shared environment available to all participating companies is also provided.

Community for Co-creation and Collaboration Community for Co-creation and Collaboration

  • A diverse group of participants ranging from decision‑makers to researchers from participating companies
  • A platform that enables regular interaction among researchers across organizational and hierarchical boundaries, fostering open collaboration and co‑creation