no code implementations • 9 Aug 2021 • Xiangyan Sun, Ke Liu, Yuquan Lin, Lingjie Wu, Haoming Xing, Minghong Gao, Ji Liu, Suocheng Tan, Zekun Ni, Qi Han, Junqiu Wu, Jie Fan
We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably.
no code implementations • 6 Mar 2021 • Ke Liu, Zekun Ni, Zhenyu Zhou, Suocheng Tan, Xun Zou, Haoming Xing, Xiangyan Sun, Qi Han, Junqiu Wu, Jie Fan
Molecular modeling is an important topic in drug discovery.
no code implementations • 26 Jul 2017 • Ke Liu, Xiangyan Sun, Jun Ma, Zhenyu Zhou, Qilin Dong, Shengwen Peng, Junqiu Wu, Suocheng Tan, Günter Blobel, Jie Fan
A deep neural network based architecture was constructed to predict amino acid side chain conformation with unprecedented accuracy.