1 code implementation • 8 Jun 2023 • Jiaxian Yan, Zhaofeng Ye, ZiYi Yang, Chengqiang Lu, Shengyu Zhang, Qi Liu, Jiezhong Qiu
By introducing multi-task pre-training to treat the prediction of different affinity labels as different tasks and classifying relative rankings between samples from the same bioassay, MBP learns robust and transferrable structural knowledge from our new ChEMBL-Dock dataset with varied and noisy labels.
1 code implementation • 3 Jan 2023 • Jonathan P. Mailoa, Zhaofeng Ye, Jiezhong Qiu, Chang-Yu Hsieh, Shengyu Zhang
The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery.
no code implementations • 15 Nov 2021 • ZiYi Yang, Zhaofeng Ye, Yijia Xiao, ChangYu Hsieh, Shengyu Zhang
Drug resistance is a major threat to the global health and a significant concern throughout the clinical treatment of diseases and drug development.