Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

Zhaoping Xiong, Dingyan Wang, Xiaohong Liu, +8

Journal of Medicinal Chemistry

Geometric LearningDrug TargetEngineeringMachine LearningMolecular Biology +15

Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy

Jing Gao, Bo Hou, Qiwen Zhu, +10

Nature Communications

Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation

Xutong Li, Zhaojun Li, Xiaolong Wu, +16

Journal of Medicinal Chemistry

Fine-tuning large language models for chemical text mining

Wei Zhang, Qinggong Wang, Xiangtai Kong, +15

Chemical Science

Llm Fine-tuningEngineeringMachine LearningLarge Language ModelCorpus Linguistics +16

Cytoplasmic DNA sensing by KU complex in aged CD4+ T cell potentiates T cell activation and aging-related autoimmune inflammation

Yan Wang, Zunyun Fu, Xutong Li, +17

Immunity

InflammationAutoimmune DiseaseT-regulatory CellImmunologyCd4+ T Cell +9

Discovery of Pyrazolo[3,4- <i>d</i> ]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation

Xiaoqin Tan, Chunpu Li, Ruirui Yang, +14

Journal of Medicinal Chemistry

Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki–Miyaura cross-coupling reaction

Zunyun Fu, Xutong Li, Zhaohui Wang, +14

Organic Chemistry Frontiers

Chemical EngineeringEngineeringMachine LearningDeep Reinforcement LearningChemical Analysis +11

SurfDock is a surface-informed diffusion generative model for reliable and accurate protein–ligand complex prediction

Duanhua Cao, Mingan Chen, Runze Zhang, +10

Nature Methods

EngineeringMedicineComputational BiologyMolecular BiologyProtein Bioinformatics +7

Drug target inference by mining transcriptional data using a novel graph convolutional network framework

Feisheng Zhong, Xiaolong Wu, Ruirui Yang, +13

Protein & Cell

Drug TargetEngineeringMolecular BiologyData ScienceData Mining +22

Deep representation learning of chemical-induced transcriptional profile for phenotype-based drug discovery

Xiaochu Tong, Ning Qu, Xiangtai Kong, +9

Nature Communications