3 papers
cs.LG2026
Fused Bayesian Flow Networks for Dual-Target Molecular Design
Jingyuan Zhou, Shikui Tu, Lei Xu
Dual-target drug design aims to generate 3D molecules that can simultaneously interact with two target proteins, offering a promising route for discovering polypharmacological comp…
q-bio.BM2025
Generative design and validation of therapeutic peptides for glioblastoma based on a potential target ATP5A
Hao Qian, Pu You, Lin Zeng +5
Glioblastoma (GBM) remains the most aggressive tumor, urgently requiring novel therapeutic strategies. Here, we present a dry-to-wet framework combining generative modeling and exp…
cs.LG2025
Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
Jingyuan Zhou, Hao Qian, Shikui Tu +1
Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent…