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, Singapore 637551, Singapore

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

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