Xeureka provides solutions for drug discovery research in the areas of both Dry (computational) and Wet (experimental) drug discovery.
In addition to analysis and screening services, we plan to sell software and provide SaaS in the future.
Please contact us to discuss how we can customize a solution to meet your needs, including the establishment of a computing environment.

Target Analysis Target Analysis

  • Utilizing structure prediction AI methods such as AlphaFold2, a variety of putative three-dimensional structures can be generated for the target protein and optimization performed using molecular dynamics calculations. Our goal is to generate 3D structures suitable for use in virtual screening.
  • Structural resolution can be improved for low-resolution crystal structures of targets, with the goal of obtaining sufficient resolution to support drug discovery research.
  • Case study
  • For details, please refer to this page.

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.
  • Case study
  • For details, please refer to this page.

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.
  • For details, please refer to this page.

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.
  • For details, please refer to this page.