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RmsdXNA:RMSD prediction of NA-ligand docking poses using Machine-Learning method

Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design

Although there has been considerable progress in molecular property prediction in computer-aided drug design, there is a critical need to...

A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function

Zechen Wang †, Liangzhen Zheng †, Sheng Wang, Mingzhi Lin, Zhihao Wang, Adams Wai-Kin Kong, Yuguang Mu , Yanjie Wei and Weifeng Li...

Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term

Liangzhen Zheng , Jintao Meng, Kai Jiang, Haidong Lan, Zechen Wang , Mingzhi Lin, Weifeng Li, Hongwei Guo, Yanjie Wei and Yuguang Mu...

OnionNet: a Multiple-Layer Intermolecular-Contact-Based Convolutional Neural Network for Protein−Ligand Binding Affinity Prediction

Liangzhen Zheng, Jingrong Fan, and Yuguang Mu* School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive,...