8 citations · 20 across the 14 of their papers we have counts for
5 papers · 1 filter
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…
SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction
Yanwen Huang, Bowen Gao, Yinjun Jia +4
Small molecules play a pivotal role in modern medicine, and scrutinizing their interactions with protein targets is essential for the discovery and development of novel, life-savin…
Mixed precision iterative refinement for least squares with linear equality constraints and generalized least squares problems
Bowen Gao, Yuxin Ma, Meiyue Shao
Recent development on mixed precision techniques has largely enhanced the performance of various linear algebra solvers, one of which being the solver for the least squares problem…
Multi-level Interaction Modeling for Protein Mutational Effect Prediction
Yuanle Mo, Xin Hong, Bowen Gao +2
Protein-protein interactions are central mediators in many biological processes. Accurately predicting the effects of mutations on interactions is crucial for guiding the modulatio…
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
Bowen Gao, Minsi Ren, Yuyan Ni +5
In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study sh…