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- Volume 16, Issue 15, 2010
Current Pharmaceutical Design - Volume 16, Issue 15, 2010
Volume 16, Issue 15, 2010
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Editorial [Hot topic: Computational Techniques for Lead Discovery from Nature (Executive Editor: Judith M. Rollinger)]
More LessIntelligent and rational drug discovery and design are of paramount importance in the field of drug development due to a constant need of innovative drugs in the battle of difficult to treat diseases and an increasing number of newly revealed targets. In the multidisciplinary processes of drug discovery and design we are currently facing two facts: (i) Statistics show that the myriad of structurally diverse natural compound Read More
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Concepts and Applications of “Natural Computing” Techniques in De Novo Drug and Peptide Design
Authors: Jan A. Hiss, Markus Hartenfeller and Gisbert SchneiderEvolutionary algorithms, particle swarm optimization, and ant colony optimization have emerged as robust optimization methods for molecular modeling and peptide design. Such algorithms mimic combinatorial molecule assembly by using molecular fragments as building-blocks for compound construction, and relying on adaptation and emergence of desired pharmacological properties in a population of virtual mole Read More
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Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening
Authors: Daniela Schuster and Gerhard WolberNatural products have been exposed to a long selection process to interact with biological targets and are therefore a valuable source for ideas for novel chemical entities in drug development. However, the process to determine activities of natural products is mainly based on serendipity, and can thus become time- and cost-intensive. In this review we present strategies on how modern in-silico molecular modeling techniques Read More
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Reverse Pharmacognosy: Another Way to Harness the Generosity of Nature
Authors: S. Blondeau, Q.T. Do, T. Scior, P. Bernard and L. Morin-AlloryA huge amount of data has been generated by decades of pharmacognosy supported by the rapid evolution of chemical, biological and computational techniques. How can we cope with this overwhelming mass of information? Reverse pharmacognosy was introduced with this aim in view. It proceeds from natural molecules to organisms that contain them via biological assays in order to identify an activity. In silico tec Read More
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The Drug Discovery Portal: A Computational Platform for Identifying Drug Leads from Academia
The Drug Discovery Portal (DDP) is a research initiative based at the University of Strathclyde in Glasgow, Scotland. It was initiated in 2007 by a group of researchers with expertise in virtual screening. Academic research groups in the university working in drug discovery programmes estimated there was a historical collection of physical compounds going back 50 years that had never been adequately catalogued. This Read More
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Multi-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS
Authors: Alexey Lagunin, Dmitry Filimonov and Vladimir PoroikovNatural products found a wide use in folk medicine. Presently, when routine development of new drugs faced a considerable challenge, they become an inspiration and valuable source in drugs discovery. Rather complex and diverse chemical structures of natural compounds provide a basis for modulation of different biological targets. Natural compounds exhibit a multitargeted action that may lead to additive/synergisti Read More
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Natural Products in Structure-Assisted Design of Molecular Cancer Therapeutics
Since the late 1990's, novel insights into molecular biology and carcinogenesis enabled the rational design of mechanism-based anticancer therapeutics. The large number of natural product (NP)-derived drugs currently under clinical evaluation and the recent approval of temsirolimus (Torisel®) as a first mTOR protein kinase inhibitor indicate that NPs have to be considered not only as a seminal source of cytotoxic, but Read More
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Pharmacoinformatic Approaches to Design Natural Product Type Ligands of ABC-Transporters
Authors: F. Klepsch, I. Jabeen, P. Chiba and G. F. EckerABC-transporters have been recognized as being responsible for multiple drug resistance in tumor therapy, for decreased brain uptake and low oral bioavailability of drug candidates, and for drug-drug interactions and drug induced cholestasis. P-glycoprotein (ABCB1), the paradigm protein in the field, is mainly effluxing natural product toxins and shows very broad substrate specificity. Within this article we will highlight SAR and QS Read More
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Computer Techniques for Drug Development from Thai Traditional Medicine
Authors: Chak Sangma, Daungmanee Chuakheaw, Nipa Jongkon and Savitri GadavanijThailand has a vast number of plant species. Up to 3000 of them are believed by traditional Thai medicine to possess some biological activity with which researchers have attempted for many years to identify and formulate new drugs. Many chemical compounds from Thai plant species are identified and tested for biological activity that may enable them to be declared lead compounds in drug discovery. Modern methods of Read More
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Phytochemical Informatics and Virtual Screening of Herbs Used in Chinese Medicine
Authors: T.M. Ehrman, D.J. Barlow and P.J. HylandsWhile many experimental and clinical studies of traditional Chinese medicine (TCM) have been reported over recent years, the applications of computational methods to drug discovery from Chinese herbs are still at an early stage. In the light of the spread of TCM to other parts of the world over the last few decades, and the growing number of publications in languages other than Chinese, this article focuses on work publish 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)
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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)
- Issue 38
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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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