ADMETlab 3.0

[1] ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

Nucleic Acids Res, 2021, 49, W5-W14.

Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Xiang Chen, Tingjun Hou*, Dongsheng Cao*

[2] ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Journal of cheminformatics, 2018, 10, 29.

Jie Dong, Ningning Wang, Zhijiang Yao, Lin Zhang, Yan Cheng, Defang Ouyang, Aiping Lu, Dongsheng Cao*

[3] Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data

Journal of Chemical Information and Modeling. 2023, 63, 8, 2345-2359.

Yan-Jing Duan, Li Fu, Xiao-Chen Zhang, Teng-Zhi Long, Yuan-Hang He, Zhao-Qian Liu, Ai-Ping Lu, Ya-Feng Deng, Chang-Yu Hsieh*, Ting-Jun Hou*, and Dong-Sheng Cao*

[4] Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism

Journal of Chemical Information and Modeling. 2022, 62, 12, 2973-2986.

Jiahui Yu, Jike Wang, Hong Zhao, Junbo Gao, Yu Kang, Dongsheng Cao*, Zhe Wang*, and Tingjun Hou*

[5] ChemBCPP: A freely available web server for calculating commonly used physicochemical properties

Chemometrics and Intelligent Laboratory Systems 171, 65-73.

Jie Dong, Ning-Ning Wang, Ke-Yi Liu, Min-Feng Zhu, Yong-Huan Yun, Wen-Bin Zeng, Alex F Chen, Dong-Sheng Cao*

[6] MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

Acta Pharmaceutica Sinica B 13 (6), 2572-2584.

Jialu Wu, Yue Wan, Zhenxing Wu, Shengyu Zhang, Dongsheng Cao*, Chang-Yu Hsieh*, Tingjun Hou*

[7] Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches

Journal of Chemical Information and Modeling 63 (1), 111-125.

Teng-Zhi Long, Shao-Hua Shi, Shao Liu, Ai-Ping Lu, Zhao-Qian Liu, Min Li, Ting-Jun Hou*, Dong-Sheng Cao*

[8] Structural analysis and identification of colloidal aggregators in drug discovery

Journal of Chemical Information and Modeling 60 (4), 2031-2043.

Zi-Yi Yang, Zhi-Jiang Yang, Jie Dong, Liang-Liang Wang, Liu-Xia Zhang, Jun-Jie Ding, Xiao-Qin Ding, Ai-Ping Lu, Ting-Jun Hou*, Dong-Sheng Cao*

[9] ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds

Briefings in bioinformatics 22 (4), bbaa282.

Zi-Yi Yang, Jie Dong, Zhi-Jiang Yang, Mingzhu Yin, Hong-Li Jiang, Ai-Ping Lu, Xiang Chen, Ting-Jun Hou*, Dong-Sheng Cao*

[10] Frequent hitters: nuisance artifacts in high-throughput screening

Drug Discovery Today 25 (4), 657-667.

Zi-Yi Yang, Jun-Hong He, Ai-Ping Lu, Ting-Jun Hou, Dong-Sheng Cao

[11] Application of negative design to design a more desirable virtual screening library

Journal of Medicinal Chemistry 63 (9), 4411-4429.

Zi-Yi Yang, Jun-Hong He, Ai-Ping Lu, Ting-Jun Hou, Dong-Sheng Cao

[12] Mining toxicity information from large amounts of toxicity data

Journal of Medicinal Chemistry 64 (10), 6924-6936.

Zhenxing Wu, Dejun Jiang, Jike Wang, Chang-Yu Hsieh, Dongsheng Cao, Tingjun Hou

[13] ADMET Evaluation in Drug Discovery. 20. Prediction of Breast Cancer Resistance Protein Inhibition through Machine Learning

Journal of Cheminformatics, 2020, 12, 1-26..

Dejun Jiang, Tailong Lei, Zhe Wang, Chao Shen, Dongsheng Cao*, Tingjun Hou*

[14] Scopy: an integrated negative design python library for desirable HTS/VS database design

Briefings in Bioinformatics, 2020, in press.

Ziyi Yang, Zhijiang Yang, Aiping Lu, Tingjun Hou*, Dongsheng Cao*

[15] Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis

Journal of Chemical Information and Modeling 2020, 60, 63-76.

Li Fu, Lu Liu, Zhijiang Yang, Pan Li, Junjie Ding, Yonghuan Yun, Aiping Lu, Tingjun Hou*, Dongsheng Cao*

[16] ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

Journal of Chemical Information and Modeling 2019;59:4587-4601.

Zhenxing Wu, Tailong Lei, Chao Shen, Zhe Wang, Dongsheng Cao, Tingjun Hou*

[17] Three-Level Hepatotoxicity Prediction System Based on Adverse Hepatic Effects

Molecular pharmaceutics, 2018, 16, 393-408.

Lu Liu, Li Fu, Jinwei Zhang, Hui Wei, Wenling Ye, Zhenke Deng, Lin Zhang, Yan Cheng, Defang Ouyang, Qian Cao, Dongsheng Cao*

[18] ADMET evaluation in drug discovery. 18. Reliable prediction of chemical-induced urinary tract toxicity by boosting machine learning approaches

Molecular Pharmaceutics, 2017, 14, 3935-3953.

Tailong Lei, Huiyong Sun, Yu Kang, Feng Zhu. Hui Liu, Wenfang Zhou, Zhe Wang, Dan Li, Youyong Li, Tingjun Hou*

[19] ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling

Chemometrics and Intelligent Laboratory Systems, 2017, 170, 84-95.

Ningning Wang, Zhenke Deng, Chen Huang, Jie Dong, Minfeng Zhu, Zhijiang Yao, Alex F Chen, Aiping Lu, Qi Mi, Dongsheng Cao*

[20] Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues

RSC advances, 2017, 7, 19007-19018.

Ningning Wang, Chen huang, Jie Dong, Zhijiang Yao, Minfeng Zhu, Zhenke Deng, Ben Lv, Aiping Lu, Alex F Chen, Dongsheng Cao*

[21] ADMET evaluation in drug discovery. Part 17: development of quantitative and qualitative prediction models for chemical-induced respiratory toxicity

Molecular Pharmaceutics, 2017, 14, 2407-2421.

Tailong Lei, Fu Chen, Hui Liu, Huiyong Sun, Yu Kang, Dan Li, Youyong Li, Tingjun Hou*

[22] ADMET evaluation in drug discovery. 16. Predicting hERG blockers by combining multiple pharmacophores and machine learning approaches

Molecular Pharmaceutics, 2016, 13, 2855-2866.

Shuangquan Wang, Huiyong Sun, Hui Liu, Dan Li, Youyong Li, Tingjun Hou*

[23] ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting

Journal of Chemical Information and Modeling, 2016, 56, 763-773.

Ningning Wang, Jie Dong, Yinhua Deng, Minfeng Zhu, Ming Wen, Zhijiang Yao, Aiping Lu, Jianbing Wang, Dongsheng Cao*

[24] ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Journal of cheminformatics, 2016, 8, 6.

Tailong Lei, Youyong Li, Yunlong Song, Dan Li, Huiyong Sun, Tingjun Hou*