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在“Elsevier电子期刊”中，命中：810条，耗时：0.0159919 秒

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1.3D-QSAR and molecular docking studies on HIV protease inhibitors

作者：Jianbo Tong ; ^{jianbotong@aliyun.com} ; Yingji Wu ; Min Bai ; Pei Zhan

关键词：Cyclic-urea derivatives ; 3D-QSAR ; CoMSIA ; Molecular docking

刊名：Journal of Molecular Structure

出版年：2017

2.3D-QSAR and virtual screening studies of thiazolidine-2,4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase

作者：Vivek Asati^a ; ^{vivekasatipharma47@gmail.com} ; Sanjay Kumar Bharti^a ; Ashok Kumar Budhwani^b

关键词：PIM-1 kinase ; Pharmacophore modeling ; Thiazolidine-2 ; 4-dione ; 3D QSAR ; Docking

刊名：Journal of Molecular Structure

出版年：2017

3.3D-QSAR predictions for α-cyclodextrin binding constants using quantum mechanically based descriptors

作者：Lukas Linden^a ; Kai-Uwe Goss^a ; ^b ; Satoshi Endo^a ; ^c ; ^{satoshi.endo@urban.eng.osaka-cu.ac.jp}

关键词：α-Cyclodextrin (CD) ; Binding constant ; Inclusion complex ; Prediction

刊名：Chemosphere

出版年：2017

4.Design, synthesis, docking and QSAR study of substituted benzimidazole linked oxadiazole as cytotoxic agents, EGFR and erbB2 receptor inhibitors

作者：Md Jawaid Akhtar^a ; Anees Ahmad Siddiqui^a ; Ahsan Ahmed Khan^a ; Zulphikar Ali^a ; Rikeshwer Prasad Dewangan^b ; Santosh Pasha^b ; M. Shahar Yar^a ; ^{yarmsy@rediffmail.com}

关键词：Benzimidazole linked oxadiazole ; Anticancer ; Apoptosis ; 3D-QSAR studies

刊名：European Journal of Medicinal Chemistry

出版年：2017

5.QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives

作者：I.I. Ozturk^a ; ^{iiozturk@nku.edu.tr} ; S. Yarar^a ; C.N. Banti^b ; ^{cbanti@cc.uoi.gr} ; N. Kourkoumelis^c ; ^{nkourkou@uoi.gr} ; M.P. Chrysouli^b ; M. Manoli^d ; A.J. Tasiopoulos^d ; S.K. Hadjikakou^b ; ^{shadjika@uoi.gr}

关键词：Biological Inorganic Chemistry ; Antimony(III) halide ; Thiourea ; Cytotoxicity ; QSAR

刊名：Polyhedron

出版年：2017

6.QSAR study and molecular docking of benzimidazole derivatives as potent activators of AMP-activated protein kinase

作者：Nidal Naceiri Mrabti^a ; ^{nidal.naceirimrabti@usmba.ac.ma} ; Menana Elhallaoui^b

关键词：REA (relative enzyme activity) ; Benzimidazole derivatives ; Quantitative structure&ndash ; activity relationship (QSAR) ; Multiple linear regression (MLR) ; Neural network (NN) ; Molecular docking

刊名：Journal of Taibah University for Science

出版年：2017

7.Identification of novel fluorescent probes preventing PrP^Sc replication in prion diseases

作者：Ludovica Zaccagnini^a ; ¹ ; Simone Brogi^b ; ^c ; ¹ ; Margherita Brindisi^b ; ^c ; Sandra Gemma^b ; ^c ; ^{gemma@unisi.it} ; Giulia Chemi^b ; ^c ; Giuseppe Legname^a ; ^{legname@sissa.it} ; Giuseppe Campiani^b ; ^c ; Stefania Butini^b ; ^c

关键词：Pharmacophore modeling ; 3D-QSAR ; Prion ; Anti-Prion agents ; Theranostic tools

刊名：European Journal of Medicinal Chemistry

出版年：2017

8.Synthesis, evaluation, and CoMFA study of fluoroquinophenoxazine derivatives as bacterial topoisomerase IA inhibitors

作者：Xufen Yu^a ; ¹ ; Mingming Zhang^a ; ¹ ; Thirunavukkarasu Annamalai^b ; Priyanka Bansod^b ; Gagandeep Narula^b ; Yuk-Ching Tse-Dinh^b ; ^c ; Dianqing Sun^a ; ^{dianqing@hawaii.edu}

关键词：Antibacterial ; CoMFA analysis ; 3D-QSAR ; Fluoroquinophenoxazine ; Topoisomerase IA ; SAR

刊名：European Journal of Medicinal Chemistry

出版年：2017

9.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

10.Comprehensive comparison of twenty structural characterization scales applied as QSAM of antimicrobial dodecapeptides derived from Bac2A against P. aeruginosa

作者：Yu Qian¹ ; Ya&rsquo ; nan Liang¹ ; Wanqian Liu ; Guizhao Liang ; ^{gzliang@cqu.edu.cn}

关键词：QSAM ; Quantitative sequence-activity modeling ; QSAR ; Quantitative structure-activity relationship ; AMPs ; Antimicrobial peptides ; GA ; Genetic algorithm ; PLS ; Partial least squares ; PCA ; Principal component analysis ; FASGAI ; Factor analysis scale of generalized amino acid information ; ISA ; Isotropic surface area ; ECI ; Electronic charge index ; WHIM ; Weighted holistic invariant molecular ; SZOTT ; Scores of 0D ; 1D ; 2D and 3D ; ST-scales ; Structural topology scales ; T-scales ; Topological scales of amino

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

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