نتایج جستجو برای: ligand based pharmacophore modeling

تعداد نتایج: 3281631  

Journal: :Journal of chemical information and computer sciences 2004
James R. Arnold Keith W. Burdick Scott C.-H. Pegg Samuel Toba Michelle L. Lamb Irwin D. Kuntz

Integrating biological and chemical information is one key task in drug discovery, and one approach to attaining this goal is via three-dimensional pharmacophore descriptors derived from protein binding sites. The SitePrint program generates, aligns, scores, and classifies three-dimensional pharmacophore descriptors, active site grids, and ligand surfaces. The descriptors are formed from molecu...

Journal: :Current medicinal chemistry 2007
T Clayton J L Chen M Ernst L Richter B A Cromer C J Morton H Ng C C Kaczorowski F J Helmstetter R Furtmüller G Ecker M W Parker W Sieghart J M Cook

A successful unified pharmacophore/receptor model which has guided the synthesis of subtype selective compounds is reviewed in light of recent developments both in ligand synthesis and structural studies of the binding site itself. The evaluation of experimental data in combination with a comparative model of the alpha1beta2gamma2 GABA(A) receptor leads to an orientation of the pharmacophore mo...

2007
T. Clayton J. L. Chen M. Ernst L. Richter B. A. Cromer C. J. Morton H. Ng C. C. Kaczorowski F. J. Helmstetter R. Furtmüller G. Ecker M. W. Parker W. Sieghart

A successful unified pharmacophore/receptor model which has guided the synthesis of subtype selective compounds is reviewed in light of recent developments both in ligand synthesis and structural studies of the binding site itself. The evaluation of experimental data in combination with a comparative model of the 1 2 2 GABAA receptor leads to an orientation of the pharmacophore model within the...

Journal: :Journal of computer-aided molecular design 2002
Yogendra Patel Valerie J. Gillet Gianpaolo Bravi Andrew R. Leach

Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known pharmacophores deduced from protein-ligand complexes extracted from the Protein Data Bank. Five different protein families were included Thrombin, Cyclin Dependent Kinase 2, Dihydrofolate Reductase, HIV Reverse Transcriptase and Thermolysin. Target ph...

2013
Luc Calvin Owono Owono Melalie Keita Eugene Megnassan Vladimir Frecer Stanislav Miertus

We design here new nanomolar antituberculotics, inhibitors of Mycobacterium tuberculosis thymidine monophosphate kinase (TMPKmt), by means of structure-based molecular design. 3D models of TMPKmt-inhibitor complexes have been prepared from the crystal structure of TMPKmt cocrystallized with the natural substrate deoxythymidine monophosphate (dTMP) (1GSI) for a training set of 15 thymidine analo...

2016
NANA GAO JIXIA REN LI HOU YUE ZHOU LING XIN JIEDONG WANG HEMING YU YONG XIE HUIPING WANG

Human testis-specific and bromodomain-containing protein (hBRDT) is essential for chromatin remodeling during spermatogenesis and is therefore an attractive target for the discovery of male contraceptive drugs. In this study, pharmacophore modeling was carried out based on the crystal structure of hBRDT in complex with the inhibitor, JQ1. The established pharmacophore model was used as a 3D sea...

2017
Xiangyu Zhang Hailun Jiang Wei Li Jian Wang Mao-Sheng Cheng

Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes. In our work, the way of combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction with competitive inhibitors. Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of sixteen co...

Journal: :caspian journal of chemistry 2013
hamid golchoubian hamideh asgari

macrocyclic heterobinuclear zn(ii)–cu(ii) complexes with phenol based dicompartmental ligands possessing contiguous hexa- and penta-coordination sites were prepared by a stepwise procedure. the ligands include similar n4o2 and dissimilar n(imine)3o2 and n(amine)3o2 coordination sites sharing two phenolic oxygen atoms. the six-coordination site comprises two pyridyl pendant arms on the amine nit...

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