SERVICE

Computational Drug Discovery Solution

A broad range of computational drug discovery solutions is provided, from hit identification to lead optimization.

OUR SERVICE

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	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.
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. For details, please refer to this page.