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在“Elsevier电子期刊”中，命中：250条，耗时：小于0.01 秒

在所有数据库中总计命中：340条

1.Novel anti-tumour barringenol-like triterpenoids from the husks of Xanthoceras sorbifolia Bunge and their three dimensional quantitative structure activity relationships analysis

作者：Da Wang^a ; Dan Su^a ; Bin Yu^a ; Chuming Chen^b ; Li Cheng^a ; Xianzhe Li^a ; Ronggang Xi^c ; Huiyuan Gao^a ; ¹ ; ^{sypugaohy@163.com} ; Xiaobo Wang^c ; ^{wxbbenson0653@163.com}

关键词：Xanthoceras sorbifolia Bunge ; Barrigenol-type triterpenoid ; Antitumor activities ; CoMFA ; CoMSIA ; Health benefits

刊名：Fitoterapia

出版年：2017

2.Exploring the binding mechanism of Heteroaryldihydropyrimidines and Hepatitis B Virus capsid combined 3D-QSAR and molecular dynamics

作者：Jing Tu^a ; Jiao Jiao Li^a ; Zhi Jie Shan^a ; ^b ; Hong Lin Zhai^a ; ^{zhaihl@163.com}

关键词：Heteroaryldihydropyrimidines (HAPs) ; HBV capsid protein ; Quantitative structure-activity relationship ; Molecular dynamics ; Binding free energy

刊名：Antiviral Research

出版年：2017

3.Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure-activity relationship models

作者：Lidan Tong^a ; Lixin Guo^a ; ^{glx69@163.com} ; Xiaojun Lv^b ; Yu Li^c ; ^{liyuxx8@hotmail.com}

关键词：Pentachlorophenol ; Three-dimensional quantitative structure&ndash ; activity relationship ; Molecular design ; Biotoxicity ; Bioconcentration ; Biodegradation

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

4.3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition

作者：Ankit Borisa ; Hardik Bhatt ; ^{hardikbhatt23@hotmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Cancer ; Aurora-B kinase ; CoMFA-RG ; CoMSIA ; Thienopyrimidine and thienopyridine ; Molecular docking

刊名：European Journal of Pharmaceutical Sciences

出版年：2015

5.3D-QSAR, molecular dynamics simulations and molecular docking studies of benzoxazepine moiety as mTOR inhibitor for the treatment of lung cancer

作者：Udit Chaube ; Dhara Chhatbar ; Hardik Bhatt ; ^{hardikbhatt23@hotmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Mammalian target of rapamycin (mTOR) ; Lung cancer ; CoMFA ; CoMSIA ; Molecular dynamics simulations ; Molecular docking

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2016

6.Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors

作者：Zaheer Ul-Haq^a ; ^{zaheer.qasmi@iccs.edu" class="auth_mail" title="E-mail the corresponding author} ; Naveed Khan^a ; Syed Kashif Zafar^a ; Syed Tarique Moin^b

关键词：5-Lipoxygenase ; 3D-QSAR ; 5-Benzylidene-2-phenylthiazolinone inhibitors ; CoMFA ; CoMSIA

刊名：European Journal of Pharmaceutical Sciences

出版年：2016

7.Three-dimensional QSAR analysis and design of new 1,2,4-oxadiazole antibacterials

作者：Erika Leemans^&dagger ; ; Kiran V. Mahasenan^&dagger ; ; Malika Kumarasiri ; Edward Spink ; Derong Ding ; Peter I. O&rsquo ; Daniel ; Marc A. Boudreau ; Elena Lastochkin ; Sebastian A. Testero ; Takao Yamaguchi ; Mijoon Lee ; Dusan Hesek ; Jed F. Fisher ; Mayland Chang ; Shahriar Mobashery ; ^{mobashery@nd.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：CoMFA ; comparative molecular field analysis ; CoMSIA ; comparative molecular shape indices analysis ; GH ; Gasteiger&ndash ; Hü ; ckel ; LOO ; leave-one-out method ; MIC ; minimum inhibitory concentration ; MM ; molecular mechanics ; MMFF94 ; Merck Molecular Force Field 94 ; PLS ; partial least squares ; QM ; quantum mechanical ; SEE ; standard error of estimate

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2016

8.Synthesis, antiviral activity, 3D-QSAR, and interaction mechanisms study of novel malonate derivatives containing quinazolin-4(3H)-one moiety

作者：Meihang Chen^a ; ^b ; Pei Li^a ; Deyu Hu^a ; Song Zeng^a ; Tianxian Li^a ; Linhong Jin^a ; Wei Xue^a ; Baoan Song^a ; ^{songbaoan22@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：EC50 ; 50% effective concentration ; IR ; infrared spectrum ; 1H NMR ; 1H nuclear magnetic resonance ; 13C NMR ; 13C nuclear magnetic resonance ; CMV ; cucumber mosaic virus ; CMV CP ; cucumber mosaic virus coat protein ; TMV ; tobacco mosaic virus ; SAR ; structure&ndash ; activity relationship ; 3D-QSAR ; three-dimensional quantitative structure&ndash ; activity relationship ; CoMFA ; comparative molecular field analysis ; CoMSIA ; comparative molecular similarity indices analysis ; ITC ; isothermal titration calorimetr

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2016

9.Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors

作者：Ramesh Itteboina ; Srilata Ballu ; Sree Kanth Sivan ; Vijjulatha Manga ; ^{vijjulathamanga@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：CoMFA ; CoMSIA ; PLS ; JAK ; SP ; MD

刊名：Computational Biology and Chemistry

出版年：2016

10.Prediction of octanol-air partition coefficients for polychlorinated biphenyls (PCBs) using 3D-QSAR models

作者：Ying Chen^a ; ^b ; Xiaoyu Cai^a ; ^b ; Long Jiang^a ; ^b ; Yu Li^a ; ^b ; ^{liyuxx8@hotmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：PCBs ; KOA ; 3D-QSAR ; CoMFA ; CoMSIA ; Migrate

刊名：Ecotoxicology and Environmental Safety

出版年：2016

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