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.

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

Large Scale Binding Free Energy Calculation Large Scale Binding
Free Energy Calculation

  • 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.