2026 Spring International Convention of
The Pharmaceutical Society of Korea

2026 Spring
International Convention of PSK

04.23(THU) - 04.24(FRI)
D-17

Abstracts

P6-30

CYP-MAP: advancing site of metabolism prediction with a multi-level graph neural network approach

 

  • Jisan Kim1, Ri Han1, Junhyung Park3, Junbo Jang4, Joonki Paik4, Jaesung Heo3, Yoonji Lee*1,2
  • 1Department of Global Innovative Drugs, Chung-Ang University, Seoul 06974, Republic of Korea
  • 2College of Pharmacy, Chung-Ang University, Seoul 06974, Republic of Korea
  • 3Department of Biomedical Sciences, Graduate School of Medicine, Ajou University, Suwon, Republic of Korea
  • 4Department of Artificial Intelligence, Chung-Ang University, Seoul 06974, Republic of Korea

Accurate prediction of Sites of Metabolism (SoMs) is vital for drug design and optimization, as it directly impacts both efficacy and safety. In this study, we introduce CYP-MAP, a pioneering multi-level Graph Neural Network (GNN) model for SoM prediction with a focus on Cytochrome P450 (CYP) enzymes, which play a crucial role in drug metabolism. We have developed the most comprehensive CYP-mediated SoM database to date, integrating existing datasets such as EBoMD and DrugBank with extensive additional data points gathered through rigorous literature searches. Leveraging this unique dataset, CYP-MAP incorporates atom-level, bond-level, and whole-molecule representations to capture complex CYP-mediated metabolic reaction points and metabolites. The model not only predicts SoMs but also forecasts the reaction types, offering a comprehensive view of potential metabolites. Compared to existing methods, CYP-MAP demonstrates substantial improvements in prediction accuracy, with an Area Under the Curve (AUC) of 0.91 This advancement, coupled with our extensive CYP-mediated SoM database, offers invaluable resources for accelerating the discovery of safer and more effective pharmaceuticals.


Q&A

작성하기
  • There are no registered questions
TODAY 2026. 04. 06

2026 Spring Convention

D-17

Conference infomation

Conference Schedule
Apr. 23(Thu) ~ 24(Fri), 2026
Conference Venue
Cheongju Osong Convention Center 275-5, Mansu-ri, Osong-eup, Heungdeok-gu, Cheongju-si, Chungcheongbuk-do, Republic of Korea
Location
Early Registration Period
Feb. 09(Mon) ~ Apr. 15(Wed), 2026
Abstract Submission Period
Feb. 09(Mon) ~ Apr. 04(Sat), 2026
Certificate of Attendance