8 citations · 28 across the 21 of their papers we have counts for
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PharmAgents: Building a Virtual Pharma with Large Language Model Agents
Bowen Gao, Yanwen Huang, Yiqiao Liu +4
The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional dru…
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models
Bowen Gao, Yanwen Huang, Yiqiao Liu +4
Structure-Based Drug Design (SBDD) has revolutionized drug discovery by enabling the rational design of molecules for specific protein targets. Despite significant advancements in…
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…
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
Shikun Feng, Yuyan Ni, Minghao Li +4
Recently, a noticeable trend has emerged in developing pre-trained foundation models in the domains of CV and NLP. However, for molecular pre-training, there lacks a universal mode…
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…
Protein-ligand binding representation learning from fine-grained interactions
Shikun Feng, Minghao Li, Yinjun Jia +2
The binding between proteins and ligands plays a crucial role in the realm of drug discovery. Previous deep learning approaches have shown promising results over traditional comput…
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method
Yuyan Ni, Shikun Feng, Wei-Ying Ma +2
While molecular pre-training has shown great potential in enhancing drug discovery, the lack of a solid physical interpretation in current methods raises concerns about whether the…