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- Volume 22, Issue 23, 2016
Current Pharmaceutical Design - Volume 22, Issue 23, 2016
Volume 22, Issue 23, 2016
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In Silico Approach to Finding New Active Compounds from Histone Deacetylase (HDAC) Family
Authors: Arry Yanuar, Azminah, Andika, Linda Erlina and Rezi Riadhi SyahdiBackground: Histone Deacetylase (HDAC) enzymes in the human body play an important role in the transcriptional regulation of gene expression. In the last decade, HDAC inhibitors and activators have been explored and have become known as therapeutic agents for many diseases such as osteodystrophy, neurogenerative disorders, cardiomyopathy, cancer, and diabetes. In recent years, the development of HDAC inhibitors Read More
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Data-driven Approach to Detect and Predict Adverse Drug Reactions
Authors: Tu-Bao Ho, Ly Le, Dang T. Thai and Siriwon TaewijitBackground: Many factors that directly or indirectly cause adverse drug reaction (ADRs) varying from pharmacological, immunological and genetic factors to ethnic, age, gender, social factors as well as drug and disease related ones. On the other hand, advanced methods of statistics, machine learning and data mining allow the users to more effectively analyze the data for descriptive and predictive purposes. The fast changes i Read More
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Modelling DNA Repair Pathways: Recent Advances and Future Directions
Authors: Francesco Gentile, Jack A. Tuszynski and Khaled H. BarakatBackground: A major class of chemotherapy drugs targets the genome of cancer cells. These DNA damaging agents induce damage to the DNA helix, resulting in the programmed death of cancer cells. An overactivated DNA repair mechanism in cancer cells can reduce the efficacy of these drugs, thereby eliminating their therapeutic benefit and developing an acquired resistance to these otherwise effective drugs. A promisi Read More
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A Perspective on Rational Designs of a Hemagglutinin Based Universal Influenza Vaccine
Authors: Thanh D. Van, Nhut Tran, Ly Le and Frank EisenhaberBackground: The influenza virus is one of the most critical threats to public health with major economic impact. Though annual influenza vaccination is currently the most effective prevention strategy against flu epidemics and pandemics, the mutational evolution of the influenza virus tends to reduce the effectiveness of strain-specific vaccines. Methods: For past decades, a broad spectrum of potentially universal influe Read More
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Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics
Background: Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokinetics/pharmacodynam Read More
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Systems Pharmacology: A Unified Framework for Prediction of Drug-Target Interactions
Authors: Duc-Hau Le and Ly LeBackground: Drug discovery is one important issue in medicine and pharmacology area. Traditional methods using target-based approach are usually time-consuming and ineffective. Recently, the problems are approached in a system-level view and therefore it is called systems pharmacology. This research field deals with the problems in drug discovery by integrating various kinds of biomedical and pharmacolog Read More
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Virtual Screening Techniques and Current Computational Infrastructures
Authors: Jason H. Haga, Kohei Ichikawa and Susumu DateThe drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positi Read More
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The Multifaceted Roles of Molecular Dynamics Simulations in Drug Discovery
Discovery of new therapeutics is a very challenging, expensive and time-consuming process. With the number of approved drugs declining steadily, combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the drug discovery process. In silico methods are playing key roles in the discovery of a growing number of marketed drugs. The use of computational approaches, particularly molec Read More
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Insights into the Conformational Ensemble of Human Islet Amyloid Polypeptide from Molecular Simulations
Authors: Linh Tran and Tap Ha-DuongBackground: The human islet amyloid polypeptide (hIAPP) can form insoluble fibrillar aggregates in the pancreas of patients with type 2 diabetes. However, increasing evidence suggests that, rather than the fibrils themselves, the hIAPP oligomers that appear on the fibrillation pathway are the toxic species for the pancreatic β -cells. In the perspective of designing therapeutic inhibitors of hIAPP aggregation, it is thus crucial to b Read More
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Therapeutic Development of Interrelated Metabolic and Neurodegenerative Disorders
Authors: Xuan Thi-Anh Nguyen and Ly LeBackground: Metabolic syndromes such as insulin resistance, type 2 diabetes and obesity share common pathogenic pathways with some age-related neurodegenerative disorders. Impaired insulin signaling, inflammation, mitochondrial dysfunction and ER stress can be both causatives and consequences in both groups of the diseases. Patients with chronic metabolic disorders therefore have potential risks to develop neurolo Read More
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Volumes & issues
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Volume 31 (2025)
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Volume 30 (2024)
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Volume 29 (2023)
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Volume 28 (2022)
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Volume 27 (2021)
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Volume 26 (2020)
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Volume 25 (2019)
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Volume 24 (2018)
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Volume 23 (2017)
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Volume 22 (2016)
- Issue 46
- Issue 45
- Issue 44
- Issue 43
- Issue 41
- Issue 42
- Issue 40
- Issue 39
- Issue 38
- Issue 37
- Issue 36
- Issue 35
- Issue 34
- Issue 32
- Issue 31
- Issue 30
- Issue 29
- Issue 28
- Issue 27
- Issue 26
- Issue 25
- Issue 24
- Issue 23
- Issue 22
- Issue 21
- Issue 20
- Issue 19
- Issue 18
- Issue 17
- Issue 16
- Issue 15
- Issue 14
- Issue 13
- Issue 12
- Issue 11
- Issue 10
- Issue 9
- Issue 8
- Issue 7
- Issue 6
- Issue 5
- Issue 4
- Issue 33
- Issue 3
- Issue 2
- Issue 1
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Volume 21 (2015)
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Volume 20 (2014)
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Volume 19 (2013)
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Volume 18 (2012)
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Volume 17 (2011)
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Volume 16 (2010)
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Volume 15 (2009)
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Volume 14 (2008)
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Volume 13 (2007)
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Volume 12 (2006)
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Volume 11 (2005)
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Volume 10 (2004)
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Volume 9 (2003)
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Volume 8 (2002)
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Volume 7 (2001)
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Volume 6 (2000)
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