Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches
Xiong, Zhaoping, Cheng, Ziqiang, Lin, Xinyuan, Xu, Chi, Liu, Xiaohong, Wang, Dingyan, Luo, Xiaomin, Zhang, Yong, Jiang, Hualiang, Qiao, Nan, Zheng, Mingyue
Published in Science China. Life sciences (01.03.2022)
Published in Science China. Life sciences (01.03.2022)
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Journal Article
Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods
Wang, Dingyan, Cui, Chen, Ding, Xiaoyu, Xiong, Zhaoping, Zheng, Mingyue, Luo, Xiaomin, Jiang, Hualiang, Chen, Kaixian
Published in Frontiers in pharmacology (22.08.2019)
Published in Frontiers in pharmacology (22.08.2019)
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Journal Article
Efficient molecular conformation generation with quantum-inspired algorithm
Li, Yunting, Cui, Xiaopeng, Xiong, Zhaoping, Zou, Zuoheng, Liu, Bowen, Wang, Bi-Ying, Shu, Runqiu, Zhu, Huangjun, Qiao, Nan, Yung, Man-Hong
Published in Journal of molecular modeling (01.07.2024)
Published in Journal of molecular modeling (01.07.2024)
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Journal Article
PanGu Drug Model: learn a molecule like a human
Lin, Xinyuan, Xu, Chi, Xiong, Zhaoping, Zhang, Xinfeng, Ni, Ningxi, Ni, Bolin, Chang, Jianlong, Pan, Ruiqing, Wang, Zidong, Yu, Fan, Tian, Qi, Jiang, Hualiang, Zheng, Mingyue, Qiao, Nan
Published in Science China. Life sciences (01.04.2023)
Published in Science China. Life sciences (01.04.2023)
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Journal Article
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge
Xiong, Zhaoping, Jeon, Minji, Allaway, Robert J, Kang, Jaewoo, Park, Donghyeon, Lee, Jinhyuk, Jeon, Hwisang, Ko, Miyoung, Jiang, Hualiang, Zheng, Mingyue, Tan, Aik Choon, Guo, Xindi, Dang, Kristen K, Tropsha, Alex, Hecht, Chana, Das, Tirtha K, Carlson, Heather A, Abagyan, Ruben, Guinney, Justin, Schlessinger, Avner, Cagan, Ross
Published in PLoS computational biology (01.09.2021)
Published in PLoS computational biology (01.09.2021)
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Journal Article
MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules
Liu, Xiaohong, Zhang, Wei, Tong, Xiaochu, Zhong, Feisheng, Li, Zhaojun, Xiong, Zhaoping, Xiong, Jiacheng, Wu, Xiaolong, Fu, Zunyun, Tan, Xiaoqin, Liu, Zhiguo, Zhang, Sulin, Jiang, Hualiang, Li, Xutong, Zheng, Mingyue
Published in Journal of cheminformatics (08.04.2023)
Published in Journal of cheminformatics (08.04.2023)
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Journal Article
Graph neural networks for automated de novo drug design
Xiong, Jiacheng, Xiong, Zhaoping, Chen, Kaixian, Jiang, Hualiang, Zheng, Mingyue
Published in Drug discovery today (01.06.2021)
Published in Drug discovery today (01.06.2021)
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Journal Article
Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism
Xiong, Zhaoping, Wang, Dingyan, Liu, Xiaohong, Zhong, Feisheng, Wan, Xiaozhe, Li, Xutong, Li, Zhaojun, Luo, Xiaomin, Chen, Kaixian, Jiang, Hualiang, Zheng, Mingyue
Published in Journal of medicinal chemistry (27.08.2020)
Published in Journal of medicinal chemistry (27.08.2020)
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Journal Article
Construction of a Deep Neural Network Energy Function for Protein Physics
Yang, Huan, Xiong, Zhaoping, Zonta, Francesco
Published in Journal of chemical theory and computation (13.09.2022)
Published in Journal of chemical theory and computation (13.09.2022)
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Journal Article
Generative Models for De Novo Drug Design
Tong, Xiaochu, Liu, Xiaohong, Tan, Xiaoqin, Li, Xutong, Jiang, Jiaxin, Xiong, Zhaoping, Xu, Tingyang, Jiang, Hualiang, Qiao, Nan, Zheng, Mingyue
Published in Journal of medicinal chemistry (14.10.2021)
Published in Journal of medicinal chemistry (14.10.2021)
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Journal Article
In silico ADME/T modelling for rational drug design
Wang, Yulan, Xing, Jing, Xu, Yuan, Zhou, Nannan, Peng, Jianlong, Xiong, Zhaoping, Liu, Xian, Luo, Xiaomin, Luo, Cheng, Chen, Kaixian, Zheng, Mingyue, Jiang, Hualiang
Published in Quarterly reviews of biophysics (01.11.2015)
Published in Quarterly reviews of biophysics (01.11.2015)
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Journal Article
Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation
Li, Xutong, Li, Zhaojun, Wu, Xiaolong, Xiong, Zhaoping, Yang, Tianbiao, Fu, Zunyun, Liu, Xiaohong, Tan, Xiaoqin, Zhong, Feisheng, Wan, Xiaozhe, Wang, Dingyan, Ding, Xiaoyu, Yang, Ruirui, Hou, Hui, Li, Chunpu, Liu, Hong, Chen, Kaixian, Jiang, Hualiang, Zheng, Mingyue
Published in Journal of medicinal chemistry (27.08.2020)
Published in Journal of medicinal chemistry (27.08.2020)
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Journal Article
Quantum Molecular Docking with a Quantum-Inspired Algorithm
Li, Yunting, Cui, Xiaopeng, Xiong, Zhaoping, Liu, Bowen, Wang, Bi-Ying, Shu, Runqiu, Qiao, Nan, Yung, Man-Hong
Published in Journal of chemical theory and computation (13.08.2024)
Published in Journal of chemical theory and computation (13.08.2024)
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Journal Article
Artificial intelligence in drug design
Zhong, Feisheng, Xing, Jing, Li, Xutong, Liu, Xiaohong, Fu, Zunyun, Xiong, Zhaoping, Lu, Dong, Wu, Xiaolong, Zhao, Jihui, Tan, Xiaoqin, Li, Fei, Luo, Xiaomin, Li, Zhaojun, Chen, Kaixian, Zheng, Mingyue, Jiang, Hualiang
Published in Science China. Life sciences (01.10.2018)
Published in Science China. Life sciences (01.10.2018)
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Journal Article
KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules
Li, Zhaojun, Li, Xutong, Liu, Xiaohong, Fu, Zunyun, Xiong, Zhaoping, Wu, Xiaolong, Tan, Xiaoqin, Zhao, Jihui, Zhong, Feisheng, Wan, Xiaozhe, Luo, Xiaomin, Chen, Kaixian, Jiang, Hualiang, Zheng, Mingyue
Published in Bioinformatics (Oxford, England) (15.12.2019)
Published in Bioinformatics (Oxford, England) (15.12.2019)
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Journal Article
Automated design and optimization of multitarget schizophrenia drug candidates by deep learning
Tan, Xiaoqin, Jiang, Xiangrui, He, Yang, Zhong, Feisheng, Li, Xutong, Xiong, Zhaoping, Li, Zhaojun, Liu, Xiaohong, Cui, Chen, Zhao, Qingjie, Xie, Yuanchao, Yang, Feipu, Wu, Chunhui, Shen, Jingshan, Zheng, Mingyue, Wang, Zhen, Jiang, Hualiang
Published in European journal of medicinal chemistry (15.10.2020)
Published in European journal of medicinal chemistry (15.10.2020)
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Journal Article
Fine-tuning large language models for chemical text mining
Zhang, Wei, Wang, Qinggong, Kong, Xiangtai, Xiong, Jiacheng, Ni, Shengkun, Cao, Duanhua, Niu, Buying, Chen, Mingan, Li, Yameng, Zhang, Runze, Wang, Yitian, Zhang, Lehan, Li, Xutong, Xiong, Zhaoping, Shi, Qian, Huang, Ziming, Fu, Zunyun, Zheng, Mingyue
Published in Chemical science (Cambridge) (10.07.2024)
Published in Chemical science (Cambridge) (10.07.2024)
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Journal Article
HTE and machine learning-assisted development of iridium(i)-catalyzed selective O-H bond insertion reactions toward carboxymethyl ketones
Xu, Yougen, Ren, Feixiao, Su, Lebin, Xiong, Zhaoping, Zhu, Xinwei, Lin, Xinyuan, Qiao, Nan, Tian, Hao, Tian, Changen, Liao, Kuangbiao
Published in ORGANIC CHEMISTRY FRONTIERS (28.02.2023)
Published in ORGANIC CHEMISTRY FRONTIERS (28.02.2023)
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Journal Article
Discovery and Development of a Series of Pyrazolo[3,4‑d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design
Wang, Yulan, Dai, Yang, Wu, Xiaowei, Li, Fei, Liu, Bo, Li, Chunpu, Liu, Qiufeng, Zhou, Yuanyang, Wang, Bao, Zhu, Mingrui, Cui, Rongrong, Tan, Xiaoqin, Xiong, Zhaoping, Liu, Jia, Tan, Minjia, Xu, Yechun, Geng, Meiyu, Jiang, Hualiang, Liu, Hong, Ai, Jing, Zheng, Mingyue
Published in Journal of medicinal chemistry (22.08.2019)
Published in Journal of medicinal chemistry (22.08.2019)
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Journal Article