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BindCLIP: A Unified Contrastive-Generative Representation Learning Framework for Virtual Screening
Anjie Qiao, Zhen Wang, Yaliang Li +2
Virtual screening aims to efficiently identify active ligands from massive chemical libraries for a given target pocket. Recent CLIP-style models such as DrugCLIP enable scalable v…
De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion
Xichen Sun, Wentao Wei, Jiahua Rao +2
Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS…
A Novel Framework for Multi-Modal Protein Representation Learning
Runjie Zheng, Zhen Wang, Anjie Qiao +3
Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein intera…
A 3D pocket-aware and affinity-guided diffusion model for lead optimization
Anjie Qiao, Junjie Xie, Weifeng Huang +7
Molecular optimization, aimed at improving binding affinity or other molecular properties, is a crucial task in drug discovery that often relies on the expertise of medicinal chemi…