نتایج جستجو برای: ligand based pharmacophore modeling

تعداد نتایج: 3281631  

Journal: :Journal of chemical information and modeling 2005
Nicole A. Kratochwil Pari Malherbe Lothar Lindemann Martin Ebeling Marius C. Hoener Andreas Mühlemann Richard H. P. Porter Martin Stahl Paul R. Gerber

G protein-coupled receptors (GPCRs) share a common architecture consisting of seven transmembrane (TM) domains. Various lines of evidence suggest that this fold provides a generic binding pocket within the TM region for hosting agonists, antagonists, and allosteric modulators. Here, a comprehensive and automated method allowing fast analysis and comparison of these putative binding pockets acro...

Journal: :Journal of medicinal chemistry 2007
Lutz Franke Oliver Schwarz Lutz Müller-Kuhrt Christina Hoernig Lutz Fischer Sven George Yusuf Tanrikulu Petra Schneider Oliver Werz Dieter Steinhilber Gisbert Schneider

A natural product collection and natural-product-derived combinatorial libraries were virtually screened for potential inhibitors of human 5-lipoxygenase (5-LO) activity. We followed a sequential ligand-based approach in two steps. First, similarity searching with a topological pharmacophore descriptor (CATS 2D method) was performed to enable scaffold-hopping. Eighteen compounds were selected f...

2014
Ivanka Tsakovska Merilin Al Sharif Petko Alov Antonia Diukendjieva Elena Fioravanzo Mark T. D. Cronin Ilza Pajeva

The comprehensive understanding of the precise mode of action and/or adverse outcome pathway (MoA/AOP) of chemicals has become a key step toward the development of a new generation of predictive toxicology tools. One of the challenges of this process is to test the feasibility of the molecular modelling approaches to explore key molecular initiating events (MIE) within the integrated strategy o...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه علوم کشاورزی و منابع طبیعی گرگان 1390

در این مطالعه مدل(gis-based flood hydrograph modeling gfhm جهت شبیه سازی هیدروگراف سیل حوضه جعفرآباد با استفاده از زبان مدلسازی زیست محیطی pcraster تهیه و توسعه داده شد. مدل gfhm یک مدل هیدرولوژیکی توزیعی مکانی و زمانی می باشد. نقشه های dem، کاربری اراضی، تیپ خاک و همچنین داده های بارش حوضه آبخیز، داده های اصلی مورد نیاز مدل می باشند. این مدل قابلیت شبیه سازی هیدروگراف های سیلاب با گام های زمان...

2013
Vasanthanathan Poongavanam Jacob Kongsted

The increasing resistance to current therapeutic agents for HIV drug regiment remains a major problem for effective acquired immune deficiency syndrome (AIDS) therapy. Many potential inhibitors have today been developed which inhibits key cellular pathways in the HIV cycle. Inhibition of HIV-1 reverse transcriptase associated ribonuclease H (RNase H) function provides a novel target for anti-HI...

2016
Sumudu P Leelananda Steffen Lindert

The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has mad...

2012
Ming Liu Zhiguo Sun Wenxiang Hu

Fentanyl is a highly selective μ-opioid receptor agonist with high analgesic activity. Three-dimensional pharmacophore models were built from a set of 50 fentanyl derivatives. These were employed to elucidate ligand-receptor interactions using information derived only from the ligand structure to identify new potential lead compounds. The present studies demonstrated that three hydrophobic regi...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 1989
R P Sheridan A Rusinko R Nilakantan R Venkataraghavan

Pharmacophores, three-dimensional arrangements of chemical groups essential for biological activity, are being proposed in increasing numbers. We have developed a system to search data bases of three-dimensional coordinates for compounds that contain a particular pharmacophore. The coordinates can be derived from experiment (e.g., Cambridge Crystal Database) or be generated from data bases of c...

2011
OSMAN F. GÜNER Adrea Mehl Gareth Jones Peter Willett

Preface: Perceiving a pharmacophore is the most important first step towards understanding the interaction between a receptor and a ligand. In the early 1900s, Paul Ehrlich offered the first definition for a pharmacophore: "a molecular framework that carries (phoros) the essential features responsible for a drug’s (pharmacon) biological activity" (Ehrlich P: Dtsch Chem Ges 1909, 42:17). That de...

Journal: :Journal of medicinal chemistry 2003
Ruth Brenk Lars Naerum Ulrich Grädler Hans-Dieter Gerber George A Garcia Klaus Reuter Milton T Stubbs Gerhard Klebe

Eubacterial tRNA-guanine transglycosylase (TGT) is involved in the hypermodification of cognate tRNAs, leading to the exchange of G34 by preQ1 at the wobble position in the anticodon loop. Mutation of the tgt gene in Shigella flexneri results in a significant loss of pathogenicity of the bacterium due to inefficient translation of a virulence protein mRNA. Herein, we describe the discovery of a...

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