Advancing Ligand Binding Affinity Prediction with Cartesian Tensor-Based Deep Learning
Jie Yu, Xia Sheng, Zhehuan Fan, Zhaokun Wang, Duanhua Cao, Yongxin Hao, Yingying Zhang, Panpan Shao, Huicong Ma, Tian Cao, Jingxin Rao, Mingan Chen, Kaixian Chen, Xutong Li, Dan Teng, , Mingyue Zheng
PBCNet2.0 predicts protein-ligand binding affinity using a cartesian tensor-based Siamese Neural Network, achieving high accuracy and efficiency compared to physics-based simulations.
bioRxiv · Jun 4, 2025 · PreprintMolecular Biology