27 citations · 29 across the 8 of their papers we have counts for
4 papers · 1 filter
A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights
Xinrui Xu, Xueer Wang, Dan Luo +2
Molecule generation has emerged as a powerful computational tool for de novo drug design, enabling the exploration of chemical space beyond the limits of conventional virtual scree…
Learning Molecular Representations from Cellular Phenotypes with Structure Preservation
Xuan Lin, Jingyu Sheng, Tengfei Ma +2
Phenotypic drug discovery enables the discovery of functional relationships between molecular structures and cellular responses. However, existing multimodal representation learnin…
CryoProt: A Protein Pretraining Framework with Cross-Box Interactions on Cryo-EM Density Maps
Dan Luo, Xuan Lin, Peng Zhou +4
Despite the growing availability of cryo-electron microscopy (cryo-EM) density maps, effectively leveraging them for protein representation remains challenging. First, current meth…
A Triple-Modal Contrastive Learning Framework with Sequence, Graph, and 3D Features for Drug-Target Interaction Prediction
Le Xu, Xi Zhang, Dan Luo +2
Accurate prediction of drug-target interactions (DTI) is critical for drug discovery. Existing methods often rely on single-modal representations (e.g., sequences or graphs) or com…