6 citations · 18 across the 10 of their papers we have counts for
5 papers · 1 filter
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking
Jiaxian Yan, Zaixi Zhang, Jintao Zhu +3
Molecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in…
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
Zaixi Zhang, Mengdi Wang, Qi Liu
Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically…
Generalized Protein Pocket Generation with Prior-Informed Flow Matching
Zaixi Zhang, Marinka Zitnik, Qi Liu
Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein…
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking
Jiaxian Yan, Zaixi Zhang, Kai Zhang +1
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs…
Full-Atom Protein Pocket Design via Iterative Refinement
Zaixi Zhang, Zepu Lu, Zhongkai Hao +2
The design of \emph{de novo} functional proteins that bind specific ligand molecules is paramount in therapeutics and bio-engineering. A critical yet formidable task in this endeav…