hERGBoost: A gradient boosting model for quantitative IC50 prediction of hERG channel blockers

Autor: Yu, Myeong-Sang, Lee, Jingyu, Lee, Yunhyeok, Cho, Daeahn, Oh, Kwang-Seok, Jang, Jidon, Nong, Nuong Thi, Lee, Hyang-Mi, Na, Dokyun

Publikováno v: In Computers in Biology and Medicine January 2025 184

hERGBoost: A gradient boosting model for quantitative IC 50 prediction of hERG channel blockers.

Autor: Yu MS; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Lee J; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Lee Y; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Cho D; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Oh KS; Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, 141 Gajeong-ro, Yuseong-gu, Daejeon, 34114, Republic of Korea; Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon, 34129, Republic of Korea., Jang J; Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, 141 Gajeong-ro, Yuseong-gu, Daejeon, 34114, Republic of Korea., Nong NT; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Lee HM; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea., Na D; Department of Biomedical Engineering, Chung-Ang University, Seoul, Republic of Korea. Electronic address: blisszen@cau.ac.kr.

Publikováno v: Computers in biology and medicine [Comput Biol Med] 2024 Nov 16; Vol. 184, pp. 109416. Date of Electronic Publication: 2024 Nov 16.