Search Result "AutoDock vina"


Research Article

Rational Drug Discovery of HCV Helicase Inhibitor: Improved Docking Accuracy with Multiple Seeding in AutoDock Vina and In Si tu Minimization

Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 2 Year: 2017 Page: 160-169
Author(s): See K. Lim,Rozana Othman,Rohana Yusof,Choon H. Heh

Review Article

Virtual Screening for the Development of Dual-Inhibitors Targeting Topoisomerase IB and Tyrosyl-DNA Phosphodiesterase 1

Journal: Current Drug Targets
Volume: 18 Issue: 5 Year: 2017 Page: 544-555
Author(s): Francesca Cardamone,Simone Pizzi,Federico Iacovelli,Mattia Falconi,Alessandro Desideri

Research Article

Four Types of Novel Potential Malate Synthase Inhibitors from Virtual Screening

Journal: Current Enzyme Inhibition
Volume: 13 Issue: 3 Year: 2017 Page: 176-183
Author(s): Ming-Liang Chang,Yong He,Chuan Zhao,Lan-Fang Hao,Shao-Yong Li

Research Article

Computational Analysis of Physicochemical Factors Driving CYP2D6 Ligand Interaction

Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 1 Year: 2017 Page: 39-47
Author(s): Olujide O. Olubiyi, Maryam O. Olagunju, Abiola O. Obisesan

Research Article

In vitro and In silico Analysis of ?-lactam Derivatives as Antimycobacterial Agents

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 7 Year: 2017 Page: 782-786
Author(s): Julieta Luna-Herrera, Edgar E. Lara-Ramirez, Ana R. Munoz-Duarte, Fabian E. Olazaran, Manuel J. Chan-Bacab, Rosa Moo-Puc, Alondra M. Perez-Vazquez, Cynthia M. Morales-Reyes, Gildardo Rivera

Research Article

Molecular Dynamics Simulation Study of the HIV-1 Protease Inhibit ion Using Fullerene and New Fullerene Derivatives of Carbon Nanostructures

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 17 Issue: 7 Year: 2017 Page: 633-647
Author(s): Abolfazl Barzegar,Esmail Naghizadeh,Mostafa Zakariazadeh,Jafar Azamat

Research Article

Novel Hybrid Molecules on the Basis of Steroids and (5Z,9Z)-Tetradeca-5,9-dienoic Acid: Synthesis, Anti-Cancer Studies and Human Topoisomerase I Inhibitory Activity

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 17 Issue: 8 Year: 2017 Page: 1126-1135
Author(s): Usein M. Dzhemilev,Ilfir R. Ramazanov,Milyausha M. Yunusbaeva,Svetlana R. Ishmukhametova,Regina A. Tuktarova,Lilya U. Dzhemileva,Vladimir A. D’yakonov

Research Article

Molecular Docking and Structure Activity Relationship Studies of NSAIDs. What do they Reveal about IC50?

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 8 Year: 2017 Page: 949-958
Author(s): Chrysoula Mikra,Georgios Rossos,Sotirios K. Hadjikakou,Nikolaos Kourkoumelis

Research Article

Elucidation of Phosphodiesterase-1 Inhibitory Effect of Some Selected Natural Polyphenolics Using In Vitro and In Silico Methods

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 4 Year: 2017 Page: 412-417
Author(s): Abdur Rauf,Ilkay Erdogan Orhan,Abdulselam Ertas,Hamdi Temel,Taibi Ben Hadda,Muhammad Saleem,Muslim Raza,Haroon Khan

Research Article

Synthesis, Docking and Evaluation of Phenylacetic Acid and Trifluoro-methylphenyl Substituted Benzamide Derivatives as Potential PPARδ Agonists

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 11 Year: 2017 Page: 1239-1251
Author(s): Ajmer Singh Grewal,Viney Lather,Deepti Pandita,Garima Bhayana

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