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Featured Publications

Amelioration of Alzheimer’s disease pathology by mitophagy inducers identified via machine learning and a cross-species workflow

Amelioration of Alzheimer’s disease pathology by mitophagy inducers identified via machine learning and a cross-species workflow

发表年份: 2021

影响因子: 29.2

Pre-Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

Pre-Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

发表年份: 2022

影响因子: 17.5

Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching

Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching

发表年份: 2023

影响因子: CCF A

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

发表年份: 2023

影响因子: 7.2

HeTDR: Drug repositioning based on heterogeneous networks and text mining

HeTDR: Drug repositioning based on heterogeneous networks and text mining

发表年份: 2022

影响因子: 6.5

Learning spatial structures of proteins improves protein–protein interaction prediction

Learning spatial structures of proteins improves protein–protein interaction prediction

发表年份: 2021

影响因子: 14.0

Adaptive symmetry-based adversarial perturbation augmentation for molecular graph representations with dual-fusion attention information

Adaptive symmetry-based adversarial perturbation augmentation for molecular graph representations with dual-fusion attention information

发表年份: 2025

影响因子: 14.8

PharmaBench: Enhancing ADMET benchmarks with large language models

PharmaBench: Enhancing ADMET benchmarks with large language models

发表年份: 2024

影响因子: 9.8

Automated molecular structure segmentation from documents using ChemSAM

Automated molecular structure segmentation from documents using ChemSAM

发表年份: 2024

影响因子: 8.5

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

发表年份: 2024

影响因子: NA

Discovery of 2,4-diarylaminopyrimidine derivatives bearing sulfonamide moiety as novel FAK inhibitors

Discovery of 2,4-diarylaminopyrimidine derivatives bearing sulfonamide moiety as novel FAK inhibitors

发表年份: 2024

影响因子: 5.1

The binding mechanism of failed, in processing and succeed inhibitors target SARS-CoV-2 main protease

The binding mechanism of failed, in processing and succeed inhibitors target SARS-CoV-2 main protease

发表年份: 2023

影响因子: 4.4

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