no code implementations • 22 Mar 2025 • Yuheng Ding, Yusong Wang, Bo Qiang, Jie Yu, Qi Li, Yiran Zhou, Zhenmin Liu
Nowadays, existing deep learning methods for natural products research primarily rely on supervised learning approaches designed for specific downstream tasks.
no code implementations • 15 Sep 2024 • Ruikang Ouyang, Bo Qiang, Zixing Song, José Miguel Hernández-Lobato
Developing an efficient sampler capable of generating independent and identically distributed (IID) samples from a Boltzmann distribution is a crucial challenge in scientific research, e. g. molecular dynamics.
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.
no code implementations • 10 Apr 2024 • Bo Qiang, Wenxian Shi, Yuxuan Song, Menghua Wu
Proteolysis targeting chimeras (PROTACs) are small molecules that trigger the breakdown of traditionally ``undruggable'' proteins by binding simultaneously to their targets and degradation-associated proteins.
no code implementations • 4 Mar 2024 • Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan
In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score.
no code implementations • 1 Nov 2023 • Minsi Ren, Bowen Gao, Bo Qiang, Yanyan Lan
Structure-based drug design (SBDD) stands at the forefront of drug discovery, emphasizing the creation of molecules that target specific binding pockets.
1 code implementation • 10 Oct 2023 • Bowen Gao, Bo Qiang, Haichuan Tan, Minsi Ren, Yinjun Jia, Minsi Lu, Jingjing Liu, WeiYing Ma, Yanyan Lan
Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery.
1 code implementation • 5 May 2023 • Bo Qiang, Yuxuan Song, Minkai Xu, Jingjing Gong, Bowen Gao, Hao Zhou, WeiYing Ma, Yanyan Lan
Generating desirable molecular structures in 3D is a fundamental problem for drug discovery.
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.