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q-bio.BM2023★ 3 cited
Multi-task Bioassay Pre-training for Protein-ligand Binding Affinity Prediction
Jiaxian Yan, Zhaofeng Ye, Ziyi Yang +4
Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery. Recently, various deep learning-based models predict binding affinity by incorporating…
cs.NE2023
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform
Jonathan P. Mailoa, Zhaofeng Ye, Jiezhong Qiu +2
The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ig…