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.