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Molecular docking

Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines

Montiago X. LaBute, Xiaohua Zhang, Jason Lenderman, Brian J. Bennion, Sergio E. Wong, Felice C. Lightstone

published 05 Sep 2014

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Structural and Biochemical Characterization of the Cop9 Signalosome CSN5/CSN6 Heterodimer

Melissa Birol, Radoslav Ivanov Enchev, André Padilla, Florian Stengel, Ruedi Aebersold, Stéphane Betzi, Yinshan Yang, François Hoh, Matthias Peter, Christian Dumas, Aude Echalier

published 21 Aug 2014

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A Computational Approach to Evaluate the Androgenic Affinity of Iprodione, Procymidone, Vinclozolin and Their Metabolites

Corrado Lodovico Galli, Cristina Sensi, Amos Fumagalli, Chiara Parravicini, Marina Marinovich, Ivano Eberini

published 11 Aug 2014

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Molecular Docking Simulations Provide Insights in the Substrate Binding Sites and Possible Substrates of the ABCC6 Transporter

Mohammad Jakir Hosen, Abdullah Zubaer, Simrika Thapa, Bijendra Khadka, Anne De Paepe, Olivier M. Vanakker

published 25 Jul 2014

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Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors

Sugunadevi Sakkiah, Silvia Senese, Qianfan Yang, Keun Woo Lee, Jorge Z. Torres

published 18 Jul 2014

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Biochemical Characterization of Quinolinic Acid Phosphoribosyltransferase from Mycobacterium tuberculosis H37Rv and Inhibition of Its Activity by Pyrazinamide

Hyun Kim, Keigo Shibayama, Emiko Rimbara, Shigetarou Mori

published 20 Jun 2014

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Modification, Biological Evaluation and 3D QSAR Studies of Novel 2-(1,3-Diaryl- 4,5-Dihydro-1H-Pyrazol-5-yl)Phenol Derivatives as Inhibitors of B-Raf Kinase

Yu-Shun Yang, Fei Zhang, Dan-Jie Tang, Yong-Hua Yang, Hai-Liang Zhu

published 14 May 2014

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Insight into the Interactions between Novel Isoquinolin-1,3-Dione Derivatives and Cyclin-Dependent Kinase 4 Combining QSAR and Molecular Docking

Junxia Zheng, Hao Kong, James M. Wilson, Jialiang Guo, Yiqun Chang, Mengjia Yang, Gaokeng Xiao, Pinghua Sun

published 10 Apr 2014

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Detection of OXA-1 β-Lactamase Gene of Klebsiella pneumoniae from Blood Stream Infections (BSI) by Conventional PCR and In-Silico Analysis to Understand the Mechanism of OXA Mediated Resistance

Madhan Sugumar, K. M. Kumar, Anand Manoharan, Anand Anbarasu, Sudha Ramaiah

published 19 Mar 2014

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Evaluating Molecular Mechanism of Hypotensive Peptides Interactions with Renin and Angiotensin Converting Enzyme

Rong He, Rotimi E. Aluko, Xing-Rong Ju

published 06 Mar 2014

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Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

Kauê Santana da Costa, Elcio Leal, Alberto Monteiro dos Santos, Anderson Henrique Lima e Lima, Cláudio Nahum Alves, Jerônimo Lameira

published 26 Feb 2014

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Linker-Extended Native Cyanovirin-N Facilitates PEGylation and Potently Inhibits HIV-1 by Targeting the Glycan Ligand

Jia Chen, Dane Huang, Wei Chen, Chaowan Guo, Bo Wei, Chongchao Wu, Zhou Peng, Jun Fan, Zhibo Hou, Yongsheng Fang, Yifei Wang, Kaio Kitazato, Guoying Yu, Chunbin Zou, Chuiwen Qian, Sheng Xiong

published 27 Jan 2014

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Molecular Insights into the pH-Dependent Adsorption and Removal of Ionizable Antibiotic Oxytetracycline by Adsorbent Cyclodextrin Polymers

Yu Zhang, Xiyun Cai, Weina Xiong, Hao Jiang, Haitong Zhao, Xianhai Yang, Chao Li, Zhiqiang Fu, Jingwen Chen

published 21 Jan 2014

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