Global Collaboration to Advance Drug Discovery from AI-Based Molecular Design to Synthesis and Experimental Validation N
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- Date2026.10.14
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GlobalCollaborationtoAdvanceDrugDiscoveryfromAI-BasedMolecularDesigntoSynthesisandExperimentalValidation
The Global AI Drug Discovery Research Center (Director: Professor Choi Sun) signed a memorandum of understanding (MOU) with Enamine Ltd., a global drug discovery company, on October 7 (Wednesday) at the College of Pharmacy building to establish strategic research collaboration in the field of artificial intelligence (AI)-based drug discovery.
Through this agreement, the two institutions plan to integrate the Global AI Drug Discovery Research Center’s expertise in AI, computer-aided drug design (CADD), computational chemistry, and molecular simulation-based drug discovery with Enamine’s extensive synthesizable chemical space and capabilities in rapid compound synthesis and biological testing. This collaboration aims to establish an integrated drug discovery process extending from AI-based molecular design to the synthesis and experimental validation of actual compounds.
In particular, the collaboration will focus on establishing a design–make–test–analyze (DMTA) cycle in which AI-proposed candidate compounds are synthesized and experimentally validated, with the resulting data fed back into AI models and subsequent molecular design. Through this approach, the two institutions aim to rapidly advance promising candidates identified through computational calculations to actual synthesis and experimental validation, incorporate the results into subsequent design stages, and continuously optimize candidate compounds.
Enamine is a global company that supplies compounds and building blocks for drug discovery and provides integrated drug discovery services. The company maintains approximately 4.8 million readily available screening compounds and 375,000 building blocks. In particular, it has established a make-on-demand chemical space comprising billions of synthesizable compounds, known as REAL (REadily AccessibLe) chemical space, which is used for ultra-large-scale virtual screening and AI-based molecular design.
(From left) Professor Choi Sun, Director of the Global AI Drug Discovery Research Center, and Iaroslava Kos, Executive Director of Business Development at Enamine
Under the MOU, the two institutions plan to pursue a range of collaborative activities, including: AI-based virtual screening and generative molecular design; candidate compound design that takes synthesizability into account; rapid synthesis of candidate compounds and experimental validation through biochemical, biophysical, and cell-based assays; generation of high-quality experimental data and enhancement of AI models; joint research and co-authored publications; joint participation in domestic and international research and development programs, including Horizon Europe and Korea–Ukraine international cooperation programs; and exchanges between researchers and students, along with joint educational and academic events.
Professor Choi Sun, Director of the Global AI Drug Discovery Research Center, said, “One of the key challenges in AI-based drug discovery is to synthesize and validate molecules that appear promising based on computational calculations, then feed the results back into AI models and subsequent designs to continuously improve predictive accuracy and candidate compound performance. Our center has conducted drug discovery research across various therapeutic areas by integrating AI and computer-aided drug design technologies with medicinal chemistry research and biological validation.”
He continued, “Through this collaboration, we aim to combine our experience with Enamine’s extensive synthesizable chemical space and its capabilities in rapid synthesis and biological testing, developing a practical drug discovery platform that continuously optimizes candidates by incorporating experimental results and predictions into subsequent design stages.”
Dr. Iaroslava Kos, Director of Business Development at Enamine, said, “Enamine’s chemical space does not exist merely in virtual form; it is built around the premise that the compounds can actually be synthesized. We are delighted to connect this chemical space with the drug discovery research of the Global AI Drug Discovery Research Center at Ewha Womans University and to build a bridge for sustained scientific and technological cooperation between Korea and Ukraine.”
The Global AI Drug Discovery Research Center conducts innovative drug discovery research by integrating AI and computer-aided drug design (CADD) with computational chemistry based on physical principles and reaction mechanisms, molecular simulation, medicinal chemistry, and biological validation. It also pursues collaborative drug discovery research across various therapeutic areas in partnership with universities, research institutes, and industry partners in Korea and abroad.
Building on this agreement, the two institutions plan to expand international collaborative research linking AI-based candidate identification with actual synthesis and experimental validation, while continuing to broaden their cooperation through joint research and development projects and personnel exchanges in Korea and abroad.
(Front row, from left) Professor Kang Suseong and Professor Lee Hangil of the College of Pharmacy; Professor Yoon Jooyoung of the Department of Chemistry and Nanoscience; Professor Choi Sun, Director of the Global AI Drug Discovery Research Center; Iaroslava Kos, Director of Business Development at Enamine; Manager Oleksandr Onyfko; Daria Tolmachova; and Manager Denis Skliarov. (Back row, from left) Professor Park Soyeon of the College of Pharmacy; Professor Cha Seonshin of the Department of Chemistry and Nanoscience; and Professors Seo Wonhyo and Noh Hyunsoo of the College of Pharmacy.