1 code implementation • 22 Mar 2021 • Zechen Wang, Liangzhen Zheng, Yang Liu, Yuanyuan Qu, Yong-Qiang Li, Mingwen Zhao, Yuguang Mu, Weifeng Li
In this study, we proposed a simple scoring function (called OnionNet-2) based on convolutional neural network to predict $\triangle$$G$.
no code implementations • 11 Mar 2021 • Yanmei Yang, Yunju Zhang, Yuanyuan Qu, Xuewei Liu, Mingwen Zhao, Yuguang Mu, Weifeng Li
Energy decomposition analyses identified three binding patches in the SARS-CoV-2 RBD and eleven key residues (Phe486, Tyr505, Asn501, Tyr489, Gln493, Leu455 and etc) which are believed to be the main targets for drug development.