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教授 博士生导师 硕士生导师
所在单位:
湘雅药学院
职务:
院长
办公地点:
长沙市岳麓区桐梓坡路172号湘雅医学院后栋449
联系方式:
oriental-cds@163.com
主要任职:
人工智能药学交叉研究中心主任
学科:
药学
化学
计算机科学与技术
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论文成果
[21]Identification of active molecules against Mycobacterium tuberculosis through machine learning[J].Briefings in Bioinformatics, 2021, 22 (5) : bbab068.
[22]Guoli Xiong, Chao Shen, Xiang Chen, Tingjun Hou, Dongsheng Cao*(曹东升), Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu.Featurization strategies for protein–ligand interactions and their applications in scoring function development[J].Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021: e1567.
[23]Liangliang Wang, Xiaoqin Ding, Hui Jiang, Dongsheng Cao*(曹东升), Junjie Ding, Li Pan.Quantum chemical descriptors in quantitative structure–activity relationship models and their applications[J].Chemometrics and Intelligent Laboratory Systems, 2021: 104384.
[24]ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds[J].Briefings in Bioinformatics, 2021, 22 (4) : bbaa282.
[25]Zhenxing Wu, Dongsheng Cao*(曹东升), Tingjun Hou, Minfeng Zhu, Yu Kang, Elaine Laihan Leung, Tailong Lei, Chao Shen, Dejun Jiang, Zhe Wang.Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets[J].Briefings in bioinformatics, 2021, 22 (4) : bbaa321.
[26]ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties[J].Nucleic Acids Research, 2021, 49 (W1) : W5-W14.
[27]Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds[J].Journal of Medicinal Chemistry, 2021, 64 (11) : 7544-7554.
[28]Scopy: an integrated negative design python library for desirable HTS/VS database design[J].Briefings in Bioinformatics, 2021, 22 (3) : bbaa194.
[29]DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges[J].Briefings in bioinformatics, 2021, 22 (3) : bbaa183.
[30]Improving structure-based virtual screening performance via learning from scoring function components[J].Briefings in Bioinformatics, 2021, 22 (3) : bbaa094.
[31]DeepChargePredictor: A web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithms[J].Bioinformatics, 2021, 37 (22) : 4255–4257.
[32]Mining Toxicity Information from Large Amounts of Toxicity Data[J].Journal of Medicinal Chemistry, 2021, 64 (10) : 6924-6936.
[33]Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates[J].Archives of Toxicology, 2021, 95 (7) : 2443-2457.
[34]Naturally-occurring spinosyn A and its derivatives function as argininosuccinate synthase activator and tumor inhibitor[J].Nature communications, 2021, 12 (1) : 1-15.
[35]Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models[J].Journal of cheminformatics, 2021, 13 (1) : 1-23.
[36]Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts[J].Drug Discovery Today, 2021, 26 (6) : 1353-1358.
[37]曹东升, ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions[J].Journal of cheminformatics, 2021, 13 (1) : 1-9.
[38]BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study[J].Briefings in bioinformatics, 2021, 22 (1) : 474-484.
[39]Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions[J].Briefings in bioinformatics, 2021, 22 (1) : 497-514.
[40]QSAR-assisted-MMPA to expand chemical transformation space for lead optimization[J].Briefings in Bioinformatics, 2021, 22 (5) : bbaa374.
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