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2020 – today
- 2023
[j24]Lei Wang, Shao-Hua Shi
, Hui Li, Xiangxiang Zeng, Su-You Liu, Zhao-Qian Liu, Yafeng Deng, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Reducing false positive rate of docking-based virtual screening by active learning. Briefings Bioinform. 24(1) (2023)- [j23]Su-Qing Yang, Liu-Xia Zhang, You-Jin Ge, Jin-Wei Zhang, Jian-Xin Hu, Cheng-Ying Shen, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences. J. Cheminformatics 15(1): 48 (2023) - [j22]Teng-Zhi Long, Shao-Hua Shi, Shao Liu, Ai-Ping Lu, Zhao-Qian Liu, Min Li, Tingjun Hou, Dong-Sheng Cao:
Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches. J. Chem. Inf. Model. 63(1): 111-125 (2023) - [j21]Yanqing Duan, Li Fu, Xiao-Chen Zhang, Teng-Zhi Long, Yuan-Hang He, Zhao-Qian Liu, Ai-Ping Lu, Yafeng Deng, Chang-Yu Hsieh, Tingjun Hou, Dong-Sheng Cao:
Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data. J. Chem. Inf. Model. 63(8): 2345-2359 (2023) - 2022
- [j20]Ning-Ning Wang, Xiang-Gui Wang, Guo-Li Xiong, Zi-Yi Yang, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes. J. Cheminformatics 14(1): 23 (2022) - [j19]Liu-Xia Zhang, Jie Dong, Hui Wei, Shao-Hua Shi, Ai-Ping Lu, Gui-Ming Deng, Dong-Sheng Cao:
TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine. J. Cheminformatics 14(1): 89 (2022) - [j18]Guo-Li Xiong, Zhi-Jiang Yang, Jiacai Yi, Ningning Wang, Lei Wang, Huimin Zhu, Chengkun Wu, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dongsheng Cao:
DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety. Nucleic Acids Res. 50(D1): 1200-1207 (2022) - 2021
- [j17]Jie Dong, Min-Feng Zhu, Yong-Huan Yun, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study. Briefings Bioinform. 22(1): 474-484 (2021) - [j16]Guo-Li Xiong, Wenling Ye, Chao Shen, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Improving structure-based virtual screening performance via learning from scoring function components. Briefings Bioinform. 22(3) (2021) - [j15]Zi-Yi Yang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Scopy: an integrated negative design python library for desirable HTS/VS database design. Briefings Bioinform. 22(3) (2021) - [j14]Zi-Yi Yang, Jie Dong, Zhi-Jiang Yang, Mingzhu Yin, Hong-Li Jiang, Ai-Ping Lu, Xiang Chen, Tingjun Hou, Dong-Sheng Cao:
ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds. Briefings Bioinform. 22(4) (2021) - [j13]Li Fu, Zi-Yi Yang, Zhi-Jiang Yang, Mingzhu Yin, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
QSAR-assisted-MMPA to expand chemical transformation space for lead optimization. Briefings Bioinform. 22(5) (2021) - [j12]Zi-Yi Yang, Zhi-Jiang Yang, Yue Zhao, Mingzhu Yin, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
PySmash: Python package and individual executable program for representative substructure generation and application. Briefings Bioinform. 22(5) (2021) - [j11]Chengkun Wu, Xiao-Chen Zhang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules. Briefings Bioinform. 22(6) (2021) - [j10]Yue Zhao, Xiang-Gui Wang, Zhong-Ye Ma, Guo-Li Xiong, Zhi-Jiang Yang, Yan Cheng, Ai-Ping Lu, Zhi-Jun Huang, Dong-Sheng Cao:
Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors. Briefings Bioinform. 22(6) (2021) - [j9]Zi-Yi Yang, Li Fu, Ai-Ping Lu, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion. J. Cheminformatics 13(1): 86 (2021) - [j8]Guo-Li Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhi-Jiang Yang, Chang-Yu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Ai-Ping Lu, Xiang Chen, Tingjun Hou, Dong-Sheng Cao:
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res. 49(Webserver-Issue): 5-14 (2021) - 2020
- [j7]Li Fu, Lu Liu, Zhi-Jiang Yang, Pan Li, Jun-Jie Ding, Yong-Huan Yun, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis. J. Chem. Inf. Model. 60(1): 63-76 (2020) - [j6]Zi-Yi Yang, Jie Dong, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays. J. Chem. Inf. Model. 60(4): 2031-2043 (2020) - [j5]Wenling Ye, Chao Shen, Guo-Li Xiong, Jun-Jie Ding, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring. J. Chem. Inf. Model. 60(9): 4216-4230 (2020)
2010 – 2019
- 2019
- [j4]Zi-Yi Yang, Zhi-Jiang Yang, Jie Dong, Liang-Liang Wang, Liu-Xia Zhang, Jun-Jie Ding, Xiao-Qin Ding, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery. J. Chem. Inf. Model. 59(9): 3714-3726 (2019) - 2018
- [j3]Jie Dong, Zhi-Jiang Yao, Lin Zhang, Feijun Luo, Qinlu Lin, Ai-Ping Lu, Alex F. Chen, Dong-Sheng Cao:
PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions. J. Cheminformatics 10(1): 16:1-16:11 (2018) - [j2]Jie Dong, Ning-Ning Wang, Zhi-Jiang Yao, Lin Zhang, Yan Cheng, Defang Ouyang, Ai-Ping Lu, Dong-Sheng Cao:
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database. J. Cheminformatics 10(1): 29:1-29:11 (2018) - [j1]Ning-Ning Wang, Jie Dong, Lin Zhang, Defang Ouyang, Yan Cheng, Alex F. Chen, Ai-Ping Lu, Dong-Sheng Cao:
HAMdb: a database of human autophagy modulators with specific pathway and disease information. J. Cheminformatics 10(1): 34:1-34:8 (2018)
Coauthor Index
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