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#1 2025 12

SGEDiff: a subgraph-enriched diffusion model for structure-based 3D molecular generation

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

期刊: Journal of cheminformatics

信息: 2025 | 17(1) | 175

#2 2025 12

Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4

作者: Yan Tang, Jiaojiao Fang, Guixia Liu, Yun Tang, Weihua Li

期刊: Journal of chemical information and modeling

信息: 2025 | 65(24) | 13346-13359

#3 2025 11

HerbComb: An integrated database for the discovery of novel combinational therapies from herbal medicines

作者: Yinyin Wang, Rui Liu, Xiang Luo, Jiaqi Yao, Hao Liu, Chengyuan Yue, Boon Seng Kho, Xiaochuang Xu, Shixing Lai, Fangcheng Yu, Yinnan Zhang, Lin Cao, Ninghua Tan, Yun Tang, Tao Yang, Jing Tang

期刊: Computational and structural biotechnology journal

信息: 2025 | Vol.27 | 4915-4935

#4 2025 11

Cocrystal Network-Based Recommendation: a multi-objective random walk-based network model for virtual screening of drug-drug cocrystals

作者: Song WX#, Wu J#, Zhou CD#, Huang SW, She BG, Liu GX, Li WH, Ren GB, Zhu B*, Tang Y*

期刊: Journal of Medicinal Chemistry

信息: 2025 | 68(21) | 22831-22844

#5 2025 11

KG-CNNDTI: A knowledge graph-enhanced prediction model for drug-target interactions and demonstrated in drug screening for anti-Alzheimer’s disease

作者: Yue CY#, Chen BY#, Chen L, Xiong L, Gong CD, Wang Z, Liu GX, Li WH, Wang R*, Tang Y*

期刊: Chinese Journal of Natural Medicines

信息: 2025 | 23(11) | 1283-1292

#6 2025 10

ACtriplet: an improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

作者: Yu XX, Wang YM, Chen L, Li WH, Tang Y*, Liu GX*

期刊: Journal of Pharmaceutical Analysis

信息: 2025 | 15(8) | 101317

#7 2025 09

ComplexDnet: a network-based strategy to discover critical targets and screen active compounds for complex diseases

作者: Pan F#, Xu ZM#, Liu ZH, Chen CY, Yu JW, Wu ZR, Wang Z, Chen L, Yue CY, Li WH, Liu GX, Huang J*, Tang Y*

期刊: Journal of Medicinal Chemistry

信息: 2025 | 68(18) | 19463-19481

#8 2025 09

BBANsh: A deep learning architecture based on BERT and bilinear attention networks to identify potent shRNA

作者: Chen YT, Chen L, Yu XX, Li WH, Tang Y*, Liu GX*

期刊: Briefings in Bioinformatics

信息: 2025 | 26(4) | bbaf443

#9 2025 08

MMPK: a multimodal deep learning framework to predict human oral pharmacokinetic parameters

作者: Li X, Zhan ML, Fang JJ, Liu GX, Tang Y*, Li WH*

期刊: Journal of Medicinal Chemistry

信息: 2025 | 68(15) | 16678-16690

#10 2025 08

CLaSP: a contrastive learning-guided latent scoring platform for comprehensive drug-likeness evaluation

作者: Li XM, Chen L, Yu HB, Xiong L, Song WX, Li X, Liu GX, Li WH, Tang Y*

期刊: Journal of Medicinal Chemistry

信息: 2025 | 68(15) | 16750-16765

#11 2025 06

In Silico Prediction of pKa Values Using Explainable Deep Learning Methods

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

期刊: Journal of Pharmaceutical Analysis

信息: 2025 | 15(6) | 101174

#12 2025 06

ERRα-Predictor: A Framework of Ensemble Models for Prediction of ERRα Binders, Antagonists, and Agonists Using Artificial Intelligence

作者: Le Xiong, Jiahao Xu, Hongbo Yu, Weihua Li, Xinmin Li, Wenxiang Song, Jingwei Zhang, Yun Tang*, Guixia Liu*

期刊: Journal of Chemical Information and Modeling

信息: 2025 | 65(13) | 6809–6822

#13 2025 04

TCnet: a novel strategy to predict target combination of Alzheimer’s disease via network-based methods

作者: Yue CY, Chen BY, Pan F, Wang Z, Yu HB, Liu GX, Li WH, Wang R*, Tang Y*

期刊: Journal of Chemical Information and Modeling

信息: 2025 | 65(7) | 3866-3878

#14 2025 03

Fluor-Predictor: An Interpretable Tool for Multiproperty Prediction and Retrieval of Fluorescent Dyes

作者: Wenxiang Song, Le Xiong, Xinmin Li, Yuyang Zhang, Binya Wang, Guixia Liu, Weihua Li, Youjun Yang*, Yun Tang*

期刊: Journal of Chemical Information and Modeling

信息: 2025 | 65(6) | 2854-2867

#15 2025 03

Cocry-pred: a dynamic resource propagation method for cocrystal prediction

作者: Song WX#, Peng R#, Yu HB, Zhan ML, Liu GX, Li WH, Ren GB, Zhu B*, Tang Y*

期刊: Journal of Chemical Information and Modeling

信息: 2025 | 65(6) | 2868-2881

#16 2025 01

GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity Prediction

作者: Xinxin Yu, Yuanting Chen, Long Chen, Weihua Li, Yuhao Wang, Yun Tang, Guixia Liu

期刊: Molecular informatics

信息: 2025 | 44(1) | e202400169

#17 2025

Fluor-tools: an integrated platform for dye property prediction and structure optimization

作者: Song, W.; Zhang, Y.; Xiong, L.; Li, X.; Zhang, J.; Liu, G.; Li, W.; Yang, Y.; Tang, Y.

期刊: Digital Discovery

信息: 2025

发表论文

2025

SGEDiff: a subgraph-enriched diffusion model for structure-based 3D molecular generation

Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4

HerbComb: An integrated database for the discovery of novel combinational therapies from herbal medicines

Cocrystal Network-Based Recommendation: a multi-objective random walk-based network model for virtual screening of drug-drug cocrystals

KG-CNNDTI: A knowledge graph-enhanced prediction model for drug-target interactions and demonstrated in drug screening for anti-Alzheimer’s disease

ACtriplet: an improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training

ComplexDnet: a network-based strategy to discover critical targets and screen active compounds for complex diseases

BBANsh: A deep learning architecture based on BERT and bilinear attention networks to identify potent shRNA

MMPK: a multimodal deep learning framework to predict human oral pharmacokinetic parameters

CLaSP: a contrastive learning-guided latent scoring platform for comprehensive drug-likeness evaluation

In Silico Prediction of pKa Values Using Explainable Deep Learning Methods

ERRα-Predictor: A Framework of Ensemble Models for Prediction of ERRα Binders, Antagonists, and Agonists Using Artificial Intelligence

TCnet: a novel strategy to predict target combination of Alzheimer’s disease via network-based methods

Fluor-Predictor: An Interpretable Tool for Multiproperty Prediction and Retrieval of Fluorescent Dyes

Cocry-pred: a dynamic resource propagation method for cocrystal prediction

GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity Prediction

Fluor-tools: an integrated platform for dye property prediction and structure optimization

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