نتایج جستجو برای: ligand based pharmacophore modeling

تعداد نتایج: 3281631  

1998
PAUL FINN ASHWIN SRINIVASAN

This paper is a case study of a machine aided knowledge discovery process within the general area of drug design. More speciically, the paper describes a sequence of experiments in which an Inductive Logic Programming(ILP) system is used for pharmacophore discovery. Within drug design, a pharmacophore is a description of the substructure of a ligand (a small molecule) which is responsible for m...

Journal: :Journal of molecular graphics & modelling 2005
Renate Griffith Tien T T Luu James Garner Paul A Keller

Development towards integrated computer-aided drug design methodologies is presented by utilising crystal structure complexes to produce structure-based pharmacophores. These novel pharmacophores represent the ligand features that are involved in interactions with the target protein, as well as the space around the ligand occupied by the protein. The protein-ligand complexes can also yield info...

2006
Sean Ekins Dayna C. Mankowski Dennis J. Hoover Michael P. Lawton Judith L. Treadway James Harwood

CYP51 fulfills an essential requirement for all cells, by catalyzing three sequential monooxidations within the cholesterol biosynthesis cascade. Inhibition of fungal CYP51 is used as a therapy for treating fungal infections, while inhibition of human CYP51 has been considered as a pharmacological approach to treat dyslipidemia and some forms of cancer. In order to predict the interaction of in...

2013
Daniele Pala Alessio Lodola Annalida Bedini Gilberto Spadoni Silvia Rivara

Melatonin exerts many of its actions through the activation of two G protein-coupled receptors (GPCRs), named MT1 and MT2. So far, a number of different MT1 and MT2 receptor homology models, built either from the prototypic structure of rhodopsin or from recently solved X-ray structures of druggable GPCRs, have been proposed. These receptor models differ in the binding modes hypothesized for me...

Journal: :Bioorganic & medicinal chemistry 2009
Tobias Noeske Dina Trifanova Valerjans Kauss Steffen Renner Christopher G Parsons Gisbert Schneider Tanja Weil

We report the identification of novel potent and selective metabotropic glutamate receptor 1 (mGluR1) antagonists by virtual screening and subsequent hit optimization. For ligand-based virtual screening, molecules were represented by a topological pharmacophore descriptor (CATS-2D) and clustered by a self-organizing map (SOM). The most promising compounds were tested in mGluR1 functional and bi...

2015
Ryunosuke Yoshino Nobuaki Yasuo Daniel Ken Inaoka Yohsuke Hagiwara Kazuki Ohno Masaya Orita Masayuki Inoue Tomoo Shiba Shigeharu Harada Teruki Honma Emmanuel Oluwadare Balogun Josmar Rodrigues da Rocha Carlos Alberto Montanari Kiyoshi Kita Masakazu Sekijima

BACKGROUND Chagas disease, caused by the parasite Trypanosoma cruzi, is a neglected tropical disease that causes severe human health problems. To develop a new chemotherapeutic agent for the treatment of Chagas disease, we predicted a pharmacophore model for T. cruzi dihydroorotate dehydrogenase (TcDHODH) by fragment molecular orbital (FMO) calculation for orotate, oxonate, and 43 orotate deriv...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 1988
P A Wender C M Cribbs K F Koehler N A Sharkey C L Herald Y Kamano G R Pettit P M Blumberg

The bryostatins are macrocyclic lactones that represent an additional structural class of potent activators of protein kinase C. These marine animal biosynthetic products are of unusual interest because they induce only a subset of the biological responses induced by the phorbol esters. We have now determined the binding affinities of naturally occurring and semisynthetic bryostatins for protei...

Journal: :Toxicological sciences : an official journal of the Society of Toxicology 2012
Rick Greupink Sander B Nabuurs Barbara Zarzycka Vivienne Verweij Mario Monshouwer Maarten T Huisman Frans G M Russel

Na(+)-dependent taurocholate cotransporting polypeptide (NTCP, SLC10A1) is the main transporter facilitating the hepatic uptake of bile acids from the circulation. Consequently, the interaction of xenobiotics, including therapeutic drugs, with the bile acid binding pocket of NTCP could lead to impairment of hepatic bile acid uptake. We pursued a 3D-pharmacophore approach to model the NTCP subst...

2012
Baljinder K. Grewal Masilamani Elizabeth Sobhia

The Protein Kinase C bII (PKCbII) belongs to conventional class of Protein kinase C enzyme and is preferentially activated during diabetic cardiomyopathy [1]. An effective inhibition of PKCbII is the potential option to directly treat the diabetic cardiomyopathy. Till date only one selective PKCbII inhibitor, ruboxistaurin reached phase III clinical trial for diabetic complications. Thus, there...

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