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#1 2026 10

Prediction of intrinsic clearance using an explainable learning framework integrating molecular fingerprints and graph representation

作者: Jingnan Xu, Meiling Zhan, Mengyu Tong, Guixia Liu, Yun Tang, Weihua Li

期刊: European journal of medicinal chemistry

信息: 2026 | Vol.315 | 118996

#2 2026 09

ToxiCompass: an evidence-tracked benchmark for short-peptide toxicity screening and confidence-aware assay prioritization

作者: Qiule Yu, Zhixing Zhang, Weihua Li, Guixia Liu, Yun Tang

期刊: Briefings in bioinformatics

信息: 2026 | 27(5) | bbag526

#3 2026 09

AquaTox-Predictor: An MMoE-Enhanced Multimodal Deep Learning Framework for Aquatic Ecotoxicity Prediction

作者: Jingwei Zhang, Le Xiong, Fei Pan, Weihua Li, Xinxin Yu, Wenxiang Song, Dian Sheng, Yun Tang, Guixia Liu

期刊: Journal of chemical information and modeling

信息: 2026 | 66(18) | 11902-11915

#4 2026 07

HyperDC: A Non-Uniform Hypergraph Framework for Dual- and Higher-Order Drug Combination Recommendation Across Diverse Complex Diseases

作者: Hongbo Yu, Xinyi Chen, Wenxiang Song, Le Xiong, Xinmin Li, Ze Wang, Fei Pan, Weihua Li, Guixia Liu, Feng Gao, Yun Tang

期刊: Journal of chemical information and modeling

信息: 2026 | 66(14) | 8561-8578

#5 2026 06

MEG-mod: A Multiview Enhanced Graph Neural Network for Knockdown Efficiency Prediction of Chemically Modified siRNA

作者: Yuanting Chen, Mengyu Tong, Long Chen, Weihua Li, Keyun Zhu, Jiaying Li, Yun Tang, Guixia Liu

期刊: Journal of medicinal chemistry

信息: 2026 | 69(11) | 13434-13451

#6 2026 05

CypGEM: A Geometry-Aware and Edge-Enhanced Graph Transformer Model for Predicting Sites of Metabolism Mediated by Cytochromes P450

作者: Yuxin Zhang, Yingjie Yang, Meiling Zhan, Guixia Liu, Yun Tang, Weihua Li

期刊: Journal of chemical information and modeling

信息: 2026 | 66(10) | 5880-5896

#7 2026 05

ULCYP: A Multitask Model for Predicting P450 Inducers Based on Positive-Unlabeled Learning

作者: Changda Gong, Jiaojiao Fang, Guixia Liu, Yun Tang, Weihua Li

期刊: Journal of chemical information and modeling

信息: 2026 | 66(10) | 5838-5850

#8 2026 04

ncProFormer: A CNN-enhanced Transformer for ncRNA Coding-Potential Prediction

作者: Mengyu Tong, Yuanting Chen, Long Chen, Jingnan Xu, Yingjie Yang, Guixia Liu, Weihua Li, Yun Tang

期刊: Journal of chemical information and modeling

信息: 2026 | 66(7) | 3713-3724

#9 2026 04

EviCYP: In Silico Prediction of Cytochrome P450 Substrates Based on Vector Quantization and Evidential Deep Learning

作者: Yingjie Yang, Yuxin Zhang, Wenxiang Song, Keyun Zhu, Xinmin Li, Mengyu Tong, Guixia Liu, Weihua Li, Yun Tang

期刊: Journal of chemical information and modeling

信息: 2026 | 66(7) | 3892-3903

#10 2026 03

Chemotaxis-guided nanoplatform for non-alcoholic steatohepatitis therapy via macrophage reprogramming, hepatoprotection and gut microbiome modulation

作者: Xier Pan, Xinyi Chen, Ying Ma, Jiafeng Zou, Yiting Lin, Xinlin Zhao, Yanwen Wang, Yun Tang, Feng Gao

期刊: Biomaterials

信息: 2026 | Vol.326 | 123694

#11 2026 03

Vincamine as a GPR40 agonist shows potential in treating female Alzheimer's disease

作者: Jianlu Lyu, Danyang Zhu, Ze Wang, Jianqiao Fang, Yuanji Zhao, Lin Ma, Yun Tang, Jiaying Wang, Xu Shen

期刊: Phytomedicine : international journal of phytotherapy and phytopharmacology

信息: 2026 | Vol.152 | 157855

#12 2026 02

UGTformer: a pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolism

作者: Meiling Zhan, Xiang Li, Le Xiong, Wenxiang Song, Jiaojiao Fang, Guixia Liu, Yun Tang, Weihua Li

期刊: Journal of cheminformatics

信息: 2026 | 18(1) | 33

#13 2026 01

Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework

作者: Jiaojiao Fang, Changda Gong, Keyun Zhu, Xiang Li, Chen Yang, Zhixing Zhang, Guixia Liu, Yun Tang, Weihua Li

期刊: Journal of chemical information and modeling

信息: 2026 | 66(2) | 1035-1049

发表论文

2026

Prediction of intrinsic clearance using an explainable learning framework integrating molecular fingerprints and graph representation

ToxiCompass: an evidence-tracked benchmark for short-peptide toxicity screening and confidence-aware assay prioritization

AquaTox-Predictor: An MMoE-Enhanced Multimodal Deep Learning Framework for Aquatic Ecotoxicity Prediction

HyperDC: A Non-Uniform Hypergraph Framework for Dual- and Higher-Order Drug Combination Recommendation Across Diverse Complex Diseases

MEG-mod: A Multiview Enhanced Graph Neural Network for Knockdown Efficiency Prediction of Chemically Modified siRNA

CypGEM: A Geometry-Aware and Edge-Enhanced Graph Transformer Model for Predicting Sites of Metabolism Mediated by Cytochromes P450

ULCYP: A Multitask Model for Predicting P450 Inducers Based on Positive-Unlabeled Learning

ncProFormer: A CNN-enhanced Transformer for ncRNA Coding-Potential Prediction

EviCYP: In Silico Prediction of Cytochrome P450 Substrates Based on Vector Quantization and Evidential Deep Learning

Chemotaxis-guided nanoplatform for non-alcoholic steatohepatitis therapy via macrophage reprogramming, hepatoprotection and gut microbiome modulation

Vincamine as a GPR40 agonist shows potential in treating female Alzheimer's disease

UGTformer: a pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolism

Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework

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