no code implementations • 10 Apr 2024 • Ningfeng Liu, Jie Yu, Siyu Xiu, Xinfang Zhao, Siyu Lin, Bo Qiang, Ruqiu Zheng, Hongwei Jin, Liangren Zhang, Zhenming Liu
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology.
1 code implementation • 13 Mar 2023 • Bo Qiang, Yiran Zhou, Yuheng Ding, Ningfeng Liu, Song Song, Liangren Zhang, Bo Huang, Zhenming Liu
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research.
1 code implementation • 24 Dec 2019 • Yanxing Wang, Jianxing Hu, Junyong Lai, Yibo Li, Hongwei Jin, Lihe Zhang, Liangren Zhang, Zhenming Liu
Molecular fingerprints are the workhorse in ligand-based drug discovery.
no code implementations • 20 Aug 2019 • Yibo Li, Jianxing Hu, Yanxing Wang, Jielong Zhou, Liangren Zhang, Zhenming Liu
Furthermore, the generated compounds were evaluated by molecular docking in DRD2 targets and the results demonstrated that this approach can be effectively applied to solve several drug design problems, including the generation of compounds containing a given scaffold and de novo drug design of potential drug candidates with specific docking scores.
1 code implementation • 18 Jan 2018 • Yibo Li, Liangren Zhang, Zhenming Liu
Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design.
Ranked #4 on Molecular Graph Generation on InterBioScreen