2 papers
cs.LG2025
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
Wenyu Zhu, Jianhui Wang, Bowen Gao +5
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein…
q-bio.BM2024
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics
Bowen Gao, Haichuan Tan, Yanwen Huang +5
Recent advancements in structure-based drug design (SBDD) have significantly enhanced the efficiency and precision of drug discovery by generating molecules tailored to bind specif…