云南高校图书馆联盟文献共享服务平台- QSAR

QSAR: 作品数：680被引量：2051H指数：19; 导出分析报告; 相关领域：理学更多>>; 相关作者：王连生陈景文刘树深冯长君李志良更多>>; 相关机构：南京大学大连理工大学中国科学院浙江大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划国家高技术研究发展计划广东省自然科学基金更多>>

数据驱动的浮选捕收剂分子设计构想与研究进展: 《有色金属(选矿部分)》2025年第2期8-32,共25页叶子涵刘胜陈伟刘广义; 国家重点研发计划项目(2022YFC2904601)。; 计算机辅助分子设计是研发浮选药剂的重要工具,计算化学结合机器学习关联理论与现实,可提高药剂设计的精准度。实现数据驱动的分子设计很大程度依赖科学的定量结构-活性关系(QSAR),将捕收剂分子结构输入计算程序,输出各种化学性质描述符...; 关键词：浮选捕收剂 QSAR 计算化学描述符机器学习

Insight into the activation of peroxymonosulfate by N-doped copper-based carbon for efficient degradation of organic pollutants:Synergy of nonradicals: 《Chinese Chemical Letters》2025年第1期513-520,共8页Mengmeng Ao Jian Wei Chuan-Shu He Heng Zhang Zhaokun Xiong Yonghui Song Bo Lai; the financial support from Sichuan Program of Science and Technology(No.2021ZDZX0012);the National Natural Science Foundation of China(No.52200105)。; The contamination of water resources by phenolic compounds(PCs)presents a significant environmental hazard,necessitating the development of novel materials and methodologies for effective mitigation.In this study,a me...; 关键词：N-doped copper-based carbon Phenolic compounds PEROXYMONOSULFATE Nonradical pathway Quantitative structure-activity relationship(QSAR)

水中有机污染物与臭氧反应速率常数的可解释性机器学习模型被引量：1: 《兰州文理学院学报（自然科学版）》2024年第6期91-106,共16页刘洋魏宠芝孙婷任月英; 运用多元线性回归(MLR)、非线性支持向量回归(SVR)以及投影寻踪回归(PPR)方法构建了定量结构-活性关系(QSAR)模型,以预测水相有机物与臭氧的反应速率常数(logK_(O_(3))).采用内检验和外检验方法,对模型的拟合性能、稳健性以及预测能力...; 关键词：水环境定量结构-活性关系(QSAR) 有机污染物臭氧反应速率投影寻踪回归 SHAP

Evaluation of Machine Learning Based QSAR Models for the Classification of Lung Surfactant Inhibitors Published as part of Environment&Health special issue“Artificial Intelligence and Machine Learning for Environmental Health”: 《Environment & Health》2024年第12期912-917,共6页James Y.Liu Joshua Peeples Christie M.Sayes; J.Y.L.received student internship funds from the Oak Ridge Institute for Science and Education(ORISE)through an interagency agreement between the U.S.Department of Energy and the Air Force Research Laboratory(AFRL,AFRL-2023-4907);J.Y.L.and C.M.S.thank the Baylor Department of Environmental Science and the Henry F Jackson Foundation for financially supporting this research.; Inhaled chemicals can cause dysfunction in the lung surfactant,a protein-lipid complex with critical biophysical and biochemical functions.This inhibition has many structure-related and dose-dependent mechanisms,makin...; 关键词：machine learning QSAR lung surfactant hazard screening

Structure-based discovery of F.religiosa phytochemicals as potential inhibitors against Monkeypox(mpox)viral protein: 《Journal of Biosafety and Biosecurity》2024年第3期157-169,共13页Ranjan K.Mohapatra Ahmed Mahal Pranab K.Mohapatra Ashish K.Sarangi Snehasish Mishra Meshari A.Alsuwat Nada N.Alshehri Sozan M.Abdelkhalig Mohammed Garout Mohammed Aljeldah Ahmad A.Alshehri Ahmed Saif Mohammed Abdulrahman Alshahrani Ali S.Alqahtani Yahya A.Almutawif Hamza M.A.Eid Faisal M Albaqami Mohnad Abdalla Ali A.Rabaan; Outbreaks of Monkeypox(mpox)in over 100 non-endemic countries in 2022 represented a serious global health concern.Once a neglected disease,mpox has become a global public health issue.A42R profilinlike protein from mp...; 关键词：MONKEYPOX Mpox PHYTOCHEMICAL Molecular docking MD simulation ADMET QSAR

陕西茯茶抗氧化成分的提取及其定量构效关系(QSAR)研究: 《中国食品添加剂》2024年第7期23-32,共10页周彩华梁艳王冉王晨祥曹博文孙越赟; 咸阳科技局项目(2022KJJ03);宁夏科技厅项目(2022AAC0339);咸阳市泾阳茯茶发展中心项目(2022XSYH186);大学生创业创新项目(S202210722075)。; 以陕西茯砖黑毛茶为原料,基于溶剂萃取法的单因素实验对有效成分进行提取,通过正交实验测定陕西茯茶提取物对DPPH和ABTS+自由基的清除率来反映其有效成分的抗氧化能力。研究结果表明利用乙醇-水溶液萃取法获得的提取物具有较强的抗氧化...; 关键词：溶剂萃取抗氧化性茯砖茶定量构效关系

Predicting Chemical Immunotoxicity through Data-Driven QSAR Modeling of Aryl Hydrocarbon Receptor Agonism and Related Toxicity Mechanisms: 《Environment & Health》2024年第7期474-485,共12页Nada J.Daood Daniel P.Russo Elena Chung Xuebin Qin Hao Zhu; National Institute of General Medical Sciences(Grant R01GM148743);National Institute of Child Health and Human Development(Grant UHD113039);National Science Foundation(Grant 2402311);National Institute of Environmental Health Sciences(Grants R01ES031080 and R35ES031709).; Computational modeling has emerged as a time-saving and cost-effective alternative to traditional animal testing for assessing chemicals for their potential hazards.However,few computational modeling studies for immun...; 关键词：IMMUNOTOXICITY QSAR Machine learning Aryl hydrocarbon receptor Data mining

吴茱萸肝毒性机制的阐明——基于QSAR毒性预测和代谢组学研究被引量：1: 《Acupuncture and Herbal Medicine》2024年第2期257-270,I0013,I0014,共16页杨春启赖成材茹毅沈宝英吴香军崔佳露李方杨张程师卓钱庆元肖成荣王宇光张伯礼高月; supported by Major Program of National Natural Science Foundation of China (82192910);the Innovation Team and Talents Cultivation Program of National Administration of Traditional Chinese Medicine (ZYYCXTD-C-202009 and ZYYCXTD-D-202207)。; [目的]吴茱萸是临床上治疗胃肠道疾病的中药,已被广泛应用。然而,吴茱萸在《中国药典》及本草著作中被认为是一种“小毒”的中药。本研究采用毒性预测与体内外研究相结合的方法,鉴定吴茱萸的毒性成分和毒性靶器官,并从代谢角度探讨其毒...; 关键词：ADMET Prodictor 吴茱萸吴茱萸碱肝毒性 LD50 代谢组学

In silico identification of antiviral compounds for the treatment of chikungunya virus infection:qsar modelling and md simulation analysis: 《Medicine in Novel Technology and Devices》2024年第2期102-114,共13页Hayder M Abdulhamza Muthanna S.Farhan Sara.S Hassan Hany Aqeel Al-Hussainy Amjad Ibrahim Oriabi; supported by the Al-Manara College for Medical Sciences,Department of Pharmacy,Kut University College,Department of Pharmaceutical Chemistry,College of Pharmacy,University of Baghdad,Department of pharmacy,Hilla University College,Dr Hany Akeel institute,Iraqi Medical Research center.; Chikungunya virus(CHIKV),transmitted by arthropods,has gained global recognition for its impact on public health.It has expanded globally,including Africa,Asia,and the Indian subcontinent,and has a helicase protein in...; 关键词：Chikungunya virus Machine learning based QSAR Molecular dynamic solution HELICASE

基于QSAR机器学习模型结合“久病致瘀”理论对丹参治疗慢性疼痛的分子机制研究: 《上海中医药大学学报》2024年第2期71-82,共12页杨紫媛李晨红唐晔翎梁鹏晨雷璇子常庆马杰; 上海市“科技创新行动计划”自然科学基金资助项目(21ZR1463200);上海市卫生健康系统重要薄弱学科建设计划项目(2019ZB0203)。; 目的:运用定量结构-活性关系(QSAR)机器学习模型和分子对接技术预测丹参治疗慢性疼痛相关的活性成分,并结合“久病致瘀”理论以及网络药理学探讨丹参治疗慢性疼痛的分子机制。方法:首先通过中药系统药理学数据库与分析平台(TCMSP)和人...; 关键词：慢性疼痛丹参定量构效关系机器学习网络药理学

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