Xeureka Achieves Lead Nomination Milestone in Collaborative Research with UBE

Xeureka Inc. (Head Office: Minato-ku, Tokyo; President: Taisei Nagae; “Xeureka”) and UBE Corporation (Head Office: Minato-ku, Tokyo; President: Yuki Nishida; “UBE”) announce that they have achieved the lead nomination milestone for a collaborative research program on small-molecule drug discovery in the oncology field, which commenced in December 2025 (the “Collaborative Research”).

In the Collaborative Research, Xeureka is leveraging its advanced computational drug discovery and AI technologies to design novel small-molecule compounds against a promising target molecule for cancer treatment identified by UBE. These technologies include Xeureka’s proprietary Free Energy Perturbation *¹ program, “Xeureka FEP,” and its molecular generation tool, “XE-Generator” *², among others.

Through this collaboration, multiple compounds that meet the lead nomination criteria previously agreed by both companies were identified from the compound series designed collaboratively. As a result, the lead nomination milestone was achieved in a relatively short period of approximately five months from the start of the Collaborative Research. This achievement demonstrates that Xeureka’s computational drug discovery technologies function effectively in real-world drug discovery projects and underscores the value of drug discovery approaches that integrate AI and computational science.

Upon achievement of this milestone, Xeureka will receive the stipulated milestone fee from UBE in accordance with the Collaborative Research Agreement.

Traditionally, UBE has evaluated the efficacy of designed compounds by synthesizing them and performing screening experiments. By leveraging computational drug discovery technologies, making it possible to predict compound efficacy in advance and efficiently identify lead compounds with a significantly reduced number of synthesized compounds. This outcome is expected to contribute substantially to greater efficiency in drug discovery research and to bring significant innovation to UBE’s drug discovery processes. UBE will continue to actively adopt computational technologies to drive further innovation.

Going forward, the two companies will continue the Collaborative Research and advance the optimization of lead compounds, aiming to create novel drug candidate compounds.

^*1 Free Energy Perturbation (FEP):
A statistical mechanics–based computational method for calculating changes in free energy upon ligand–protein binding, making it one of the most reliable approaches for highly accurate prediction of binding affinities.

^*2 XE-Generator:
A proprietary molecular generation tool developed by Xeureka. In addition to commonly used approaches such as matched molecular pair (MMP)-based structural transformations, bioisosteric replacement, and reaction-based molecular generation, XE-Generator incorporates more than 6,000 structural transformation rules meticulously constructed based on the experience and expertise of seasoned medicinal chemists. This enables the comprehensive generation of thousands to hundreds of thousands of highly practical compound structures starting from an input structure.

■About Xeureka Inc.

Building on its large-scale supercomputing infrastructure and proprietary computational drug discovery technologies , Xeureka provides drug discovery support services that utilize diverse computational approaches, including AI and large-scale molecular dynamics simulations. With these services, Xeureka will continue to address a broad range of needs, from high-precision activity prediction to virtual screening of compound libraries on the scale of billions, contributing to significant improvements in the efficiency and success rate of drug discovery research.

Xeureka Inc. Profile

■About UBE Corporation

UBE, which focuses on specialty chemicals, positions its pharmaceutical business as a core business in the life sciences sector. In drug discovery research, aside from traditional small-molecule drugs, the Company is also pursuing high-value-added drug discovery, such as antibody-drug conjugates (ADCs). In its contract development and manufacturing organization (CDMO) business, UBE aims to grow its existing small-molecule pharmaceutical operations while providing solutions that protect people’s lives and health through nucleic acid drugs and other products utilizing manufacturing technologies for new modalities.

UBE Corporation Profile