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 • 16 Mar 2018 • Ke Liu, Xiangyan Sun, Lei Jia, Jun Ma, Haoming Xing, Junqiu Wu, Hua Gao, Yax Sun, Florian Boulnois, Jie Fan
Absorption, distribution, metabolism, and excretion (ADME) studies are critical for 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.