2 citations · 4 across the 3 of their papers we have counts for
4 papers
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…
Towards Few-shot Self-explaining Graph Neural Networks
Jingyu Peng, Qi Liu, Linan Yue +3
Recent advancements in Graph Neural Networks (GNNs) have spurred an upsurge of research dedicated to enhancing the explainability of GNNs, particularly in critical domains such as…