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DecoderDTA: enhancing drug-target binding affinity prediction via decoding fidelity in multi-task learnin
Author: Han, Li; Liu, Xinning; Zhou, Hui; Zhao, Lei; Kang, Ling; Guo, Quan
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00807-4
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Computational framework to quantify synergistic ligand activity in insulin secretion and resistance pathways in type 2 diabete
Author: Zhou, Junyu; Wei, Xunbin; Lui, Meiling; Park, Sunmin
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00803-8
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MsDGCN: multi-scale diffusion graph convolutional network for the prediction of drug-disease associatio
Author: Kong, Xiaotong; Sun, Yan; Shang, Junliang; Zhang, Xiaohan; Tang, Xiaoqi; Wang, Hanxiang; Qiu, Defu; Zhang, Yuanke; Liu, Jin-Xing
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00799-1
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Repurposing acetyldigitoxin as a potential EZH2 inhibitor for non-small cell lung cancer: a computational and experimental approac
Author: Ji, Xiang; Wang, Xiyan; Xiu, Ting; Gao, Min; Lu, Degan
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00777-7
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Identification of potential inhibitors of 3-mercaptopyruvate sulfurtransferase with a deep-learning based screening of natural product
Author: Wang, Changkang; Chen, Xiao; Yin, Yu; Ding, Huimin; Sha, Zhensuo; Zhu, Yifan; Xue, Xin; Zhang, Dongliang
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00795-5
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Molecular mechanism of aspartame recognition by the human sweet taste receptor T1R2-T1R3 revealed by homology modeling and molecular dynamics simulation
Author: Tong, Mingqiong; Duan, Shengqi; Wang, Lanlan; Yin, Yuewen; Chen, Lin; Zhao, Yanyan; Liu, Bo; Gu, Xiangling; Cao, Zanxia
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00780-y
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Advances in the application of molecular docking in nanomedicin
Author: Li, Xinlong; Li, Zhifeng
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00779-5
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Computer-aided drug design in acute myeloid leukemia: a comprehensive review of advances, challenges, and future prospec
Author: Hao, Lu; Wang, Jiaxin; Chen, Tangting; Tu, Shichan; Liu, Xiaoyue; Du, Xi; Wu, Jianming; Wang, Yiwei
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2026; Vol. 40, Issue 1, pp. -. DOI: 10.1007/s10822-026-00771-z